AG00ILOH

53164-05-9 | 2-[2-[1-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid

AG00ILOH

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CAS Number	53164-05-9
Catalog Number	AG00ILOH(AGN-PC-07Y458)
Chemical Name	2-[2-[1-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid
EC Number	258-403-4
IUPAC Name	2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid
InChI	InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
InChI Key	FSQKKOOTNAMONP-UHFFFAOYSA-N
MDL Number	MFCD00151473
Molecular Formula	C21H18ClNO6
Molecular Weight	415.8237
NSC Number	757413
SMILES	COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
UNII	5V141XK28X
Synonyms	acemetacin, Acemetacin Heumann, Acemetacin intermuti, acemetacin monohydrate, acemetacin sodium, Acemetacin Stada, acemetacin von ct, Acemetadoc, Acephlogont, Azeat, Emflex, Espledol, indomethacin carboxymethyl ester, Oldan, Rantodil, Rantudil, TVX 1322, acemetacin, 53164-05-9, Rantudil, Emflex, Acemetacinum, Acemetacina, Acemetacine, Acemix, Aximeixin, Rheumibis, Bay f 4975, indomethacin carboxymethyl ester, Acemetacine [INN-French], Acemetacinum [INN-Latin], Acemetacina [INN-Spanish], TVX 3322, K-708, UNII-5V141XK28X, K 708, indometacin glycolic ester, EINECS 258-403-4, indomethacin glycolic ester, BRN 0501672, C21H18ClNO6, indometacin carboxymethyl ester, 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, carboxymethyl ester, CHEMBL189171, CHEBI:31162, FSQKKOOTNAMONP-UHFFFAOYSA-N, 5V141XK28X, MFCD00151473, NCGC00016868-09, CAS-53164-05-9, ((1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl)acetoxy)acetic acid, DSSTox_CID_2540, (1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-acetoxy)essigsaeure [German], 2-(2-(1-(p-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl)acetoxy)acetic acid, 1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid carboxymethyl ester, DSSTox_RID_76618, DSSTox_GSID_22540, Rantodil, 1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid ester with glycolic acid, 1-[p-Chlorobenzoyl]-5-methoxy-2-methylindole-3-acetic acid carboxymethyl ester, 2-(2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetoxy)acetic acid, 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid, SMR000058409, SR-01000000070, TVX 1322, Acemetacin [BAN:INN:JAN], Acemetacin [INN:BAN:JAN], Solart, acemetacin-emflex, {[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetoxy}acetic acid, 1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid carboxymethyl ester, Rantudil (TN), Prestwick_669, Acemetacin (Emflex), Spectrum_000428, AC1L1CNQ, Prestwick0_000296, Prestwick1_000296, Prestwick2_000296, Prestwick3_000296, Spectrum2_001162, Spectrum3_001868, Spectrum4_000803, Spectrum5_001385, Acemetacin (JP17/INN), {2-[1-(4-chlorbenzoyl)-5-methoxy-2-methyl-1h-indol-3-yl]acetoxy}essigs, AC1Q3N7Y, Bay-f-4975, SCHEMBL23843, BSPBio_000232, BSPBio_003316, KBioGR_001285, KBioSS_000908, 5-22-05-00241 (Beilstein Handbook Reference), MLS000028440, MLS006010622, DivK1c_000490, SPECTRUM1500666, SPBio_001143, SPBio_002451, Acemetacin, analytical standard, BPBio1_000256, DTXSID7022540, CTK8B3535, HMS501I12, KBio1_000490, KBio2_000908, KBio2_003476, KBio2_006044, KBio3_002818, KS-00000FKT, NINDS_000490, HMS1568L14, HMS1921A08, HMS2090E21, HMS2095L14, HMS2230G08, HMS3372K20, HMS3656E22, HMS3712L14, Pharmakon1600-01500666, ZINC601272, BCP13127, HY-B0482, TVX-1322, Tox21_113473, (1-(p-Chlorbenzoyl)-5-methoxy-2-methylindol-3-acetoxy)essigsaeure, ANW-42684, BDBM50336272, CCG-39550, NSC757413, s2602, AKOS015895194, Tox21_113473_1, AB03974, API0001356, CS-2597, DB13783, MCULE-3371205328, NSC-757413, TV-1322, IDI1_000490, NCGC00016868-01, NCGC00016868-02, NCGC00016868-03, NCGC00016868-04, NCGC00016868-05, NCGC00016868-06, NCGC00016868-07, NCGC00016868-08, NCGC00016868-11, NCGC00016868-12, NCGC00022084-03, NCGC00022084-04, NCGC00022084-05, NCGC00022084-06, NCGC00022084-07, AK546748, AN-25630, CC-23639, LS-82122, SC-66348, SBI-0051585.P002, AB2000691, A2452, AB00052149, FT-0630659, ST50993919, SW196824-3, D01582, AB00052149-15, AB00052149_16, AB00052149_17, 164A059, C-21993, I06-0330, SR-01000000070-2, SR-01000000070-3, BRD-K67563174-001-05-1, BRD-K67563174-001-09-3, 1-[P-CHLOROBENZOYL]-5-METHOXY-2-METHYLINDOLE-3-ACE, Acemetacin, European Pharmacopoeia (EP) Reference Standard, [1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetoxyacetic Acid, [1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-3-indoleacetoxy]-acetic acid, ({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl}oxy)acetic acid, [({1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetyl)oxy]acetic acid, [1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-acetic acid carboxymethyl ester, {2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}acetic acid, 1-(4-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic Acid Carboxymethyl Ester, 1-[p-Chlorobenzoyl]-5-methoxy- 2-methylindole-3-acetic acid carboxymethyl ester, 1H-Indole-3-aceticacid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, carboxymethyl ester, 2-(2-(1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methylindol-3-yl)acetyloxy)acetic acid, 2-(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}acetyloxy)acet ic acid, 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetyl]oxyacetic acid, [({1-[(4-chlorophenyl)carbonyl]-2-methyl-5-(methyloxy)-1H-indol-3-yl}acetyl)oxy]acetic acid, 2-[2-[1-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid, acemet, acemethacin, acemethazine, Acemetadoc, Acephlogont, Espledol, Azeat, Oldan, Acemetacin Stada, acemetacin sodium, acemetacin von ct, Acemetacin Heumann, Acemetacin intermuti, acemetacin monohydrate, C21-H18-Cl-N-O6, CID1981, KST-1B5087, AR-1A9445, ACN-037622, CS-T-46896, B1440, A11692, Acemetacin, 98%, COX inhibitor - 25G 25g, C026784, [[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetoxy]acetic acid, 54063-31-9,

Complexity	620
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	415.082g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	415.826g/mol
Monoisotopic Mass	415.082g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	94.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H300-H310-H330
Packing Group	Ⅱ
Precautionary statements	P260-P264-P280-P284-P301+P310-P302+P350
UN Code	UN 2811

Certificate of Analysis

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