(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide

C24H29N3O6S — CID 99722068

IUPAC(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1
InChIInChI=1S/C24H29N3O6S/c1-15-12-17-13-19(8-9-21(17)27(15)16(2)28)34(30,31)26-11-5-6-22(26)24(29)25-20-14-18(32-3)7-10-23(20)33-4/h7-10,13-15,22H,5-6,11-12H2,1-4H3,(H,25,29)/t15-,22+/m1/s1
InChIKeyACEOWUZSTNFJGI-QRQCRPRQSA-N
MW487.58 g/mol
LogP2.79
Rot. Bonds6

About (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide

(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 99722068) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID99722068
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1
InChIInChI=1S/C24H29N3O6S/c1-15-12-17-13-19(8-9-21(17)27(15)16(2)28)34(30,31)26-11-5-6-22(26)24(29)25-20-14-18(32-3)7-10-23(20)33-4/h7-10,13-15,22H,5-6,11-12H2,1-4H3,(H,25,29)/t15-,22+/m1/s1
InChIKeyACEOWUZSTNFJGI-QRQCRPRQSA-N
XLogP2.79
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 99721827
(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 99733833
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 20853305
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 20909700
1-[(2S)-5-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 92689394
1-[(2R)-5-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 100893712
N-(2,5-dimethoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46516965
N-(2,5-dimethoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784719
(2R)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468405
1-acetyl-N-(5-chloro-2-methoxyphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 15996791
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789867
(2R)-1-(4-bromophenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 42090206

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide (CID 99722068) is (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(OC)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1.
What is the InChIKey of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is ACEOWUZSTNFJGI-QRQCRPRQSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-15-12-17-13-19(8-9-21(17)27(15)16(2)28)34(30,31)26-11-5-6-22(26)24(29)25-20-14-18(32-3)7-10-23(20)33-4/h7-10,13-15,22H,5-6,11-12H2,1-4H3,(H,25,29)/t15-,22+/m1/s1.
What are the key properties of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 99722068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).