| CAS Number | 894783-71-2 |
| Catalog Number | AG00GU1U(AGN-PC-0WG864) |
| Chemical Name | (3Z)-2,3-Dihydro-3-[[[4-[methyl[2-(4-methyl-1-piperazinyl)acetyl]amino]phenyl]amino]phenylmethylene]-2-oxo-1H-indole-6-carboxylic acid |
| IUPAC Name | 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid |
| InChI | InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39)18-25(24)32-29(27)37/h3-13,18,32,37H,14-17,19H2,1-2H3,(H,38,39) |
| InChI Key | SDJMWYVJAVLZEG-UHFFFAOYSA-N |
| MDL Number | MFCD28167767 |
| Molecular Formula | C30H31N5O4 |
| Molecular Weight | 525.5982 |
| SMILES | O=C(C3=CC(NC2=O)=C(C=C3)/C2=C(NC4=CC=C(N(C)C(CN5CCN(C)CC5)=O)C=C4)C1=CC=CC=C1)O |
| Synonyms | BIBF 1202,
894783-71-2,
BIBF-1202,
Nintedanib Impurity A;BIBF 1202,
(Z)-3-(((4-(N-methyl-2-(4-methylpiperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylic acid,
SCHEMBL851519,
SCHEMBL851520,
GTPL8096,
CHEMBL4099431,
ZINC114707560,
CS-3025,
HY-15992,
(3Z)-3-[[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylic acid,
(3Z)-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylic acid,
D05GMB,
KEHNCEDHZGQSNP-DQSJHHFOSA-N,
CID11606145,
CID 11606145,
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| Complexity | 877 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 525.238g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 525.609g/mol |
| Monoisotopic Mass | 525.238g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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