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

C24H29N3O6S — CID 99721827

IUPAC(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)cc(OC)c1
InChIInChI=1S/C24H29N3O6S/c1-15-10-17-11-21(7-8-22(17)27(15)16(2)28)34(30,31)26-9-5-6-23(26)24(29)25-18-12-19(32-3)14-20(13-18)33-4/h7-8,11-15,23H,5-6,9-10H2,1-4H3,(H,25,29)/t15-,23+/m1/s1
InChIKeyQQVUKAWKFARKDO-CMJOXMDJSA-N
MW487.58 g/mol
LogP2.79
Rot. Bonds6

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

(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 99721827) 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-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID99721827
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-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)cc(OC)c1
InChIInChI=1S/C24H29N3O6S/c1-15-10-17-11-21(7-8-22(17)27(15)16(2)28)34(30,31)26-9-5-6-23(26)24(29)25-18-12-19(32-3)14-20(13-18)33-4/h7-8,11-15,23H,5-6,9-10H2,1-4H3,(H,25,29)/t15-,23+/m1/s1
InChIKeyQQVUKAWKFARKDO-CMJOXMDJSA-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-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 99722068
(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 99733833
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
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92887594
N-(3,5-dimethoxyphenyl)-1-pyridin-3-ylsulfonylpyrrolidine-2-carboxamide
CID 71305108
1-[(2S)-2-methyl-5-[(2S)-2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 98471605
(3R)-1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 92687756
1-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydroindole-2-carboxamide
CID 20954315
1-(cyclobutanecarbonyl)-N-(3,5-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 20911656
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 1468399

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide (CID 99721827) is (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide is COc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)cc(OC)c1.
What is the InChIKey of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is QQVUKAWKFARKDO-CMJOXMDJSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-15-10-17-11-21(7-8-22(17)27(15)16(2)28)34(30,31)26-9-5-6-23(26)24(29)25-18-12-19(32-3)14-20(13-18)33-4/h7-8,11-15,23H,5-6,9-10H2,1-4H3,(H,25,29)/t15-,23+/m1/s1.
What are the key properties of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,5-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-(3,5-dimethoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 99721827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).