| CAS Number | 188113-71-5 |
| Catalog Number | AG002GPC(AGN-PC-0QH8IX) |
| Chemical Name | (R)-1-(3-((1-Methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)vinyl)-1H-indol-1-yl)ethanone |
| IUPAC Name | 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone |
| InChI | InChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/b14-12+/t21-/m1/s1 |
| InChI Key | MDVODIFOKYRNHD-ZISLFAKRSA-N |
| MDL Number | MFCD22989071 |
| Molecular Formula | C24H26N2O3S |
| Molecular Weight | 422.5398 |
| SMILES | O=S(/C=C/C1=CC=C(N(C(C)=O)C=C2C[C@@H]3CCCN3C)C2=C1)(C4=CC=CC=C4)=O |
| Synonyms | 188113-71-5,
1-{5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-1-yl}ethan-1-one,
SCHEMBL722273,
SCHEMBL773348,
CS-M0866,
Ethanone,1-[3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]-,
1-[3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]ethanone,
Ethanone,1-[3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl) ethenyl]-1H-indol-1-yl]-,
CID11189397,
Ethanone, 1-[3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]-,
1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone,
|
| Complexity | 738 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 422.166g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 422.543g/mol |
| Monoisotopic Mass | 422.166g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 67.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
GHS Hazard and Precautionary Statements
| Symbol: |   |
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Hazard Class
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8
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Hazard statements
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H317-H318
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Packing Group
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Ⅲ
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Precautionary statements
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P261-P272-P280-P302+P352-P305+P351+P338-P310-P321-P333+P313-P363-P501
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UN Code
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UN 1759
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Certificate of Analysis
Lot Number