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

C24H29N3O5S — CID 99733833

IUPAC(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1
InChIInChI=1S/C24H29N3O5S/c1-16-12-19-14-21(9-10-22(19)27(16)17(2)28)33(30,31)26-11-5-8-23(26)24(29)25-15-18-6-4-7-20(13-18)32-3/h4,6-7,9-10,13-14,16,23H,5,8,11-12,15H2,1-3H3,(H,25,29)/t16-,23+/m1/s1
InChIKeyVTHAVEWZIABBHS-MWTRTKDXSA-N
MW471.58 g/mol
LogP2.46
Rot. Bonds6

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

(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 99733833) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID99733833
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1
InChIInChI=1S/C24H29N3O5S/c1-16-12-19-14-21(9-10-22(19)27(16)17(2)28)33(30,31)26-11-5-8-23(26)24(29)25-15-18-6-4-7-20(13-18)32-3/h4,6-7,9-10,13-14,16,23H,5,8,11-12,15H2,1-3H3,(H,25,29)/t16-,23+/m1/s1
InChIKeyVTHAVEWZIABBHS-MWTRTKDXSA-N
XLogP2.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2,5-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 99722068
(2R)-N-[(3-methoxyphenyl)methyl]-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]pyrrolidine-2-carboxamide
CID 93050516
1-acetyl-N-[(3-methoxyphenyl)methyl]-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 51299193
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 22583528
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-[(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
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-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956504
1-acetyl-N-[(3-chlorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956401
2-[[1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl-methylamino]-N-[(3-methoxyphenyl)methyl]acetamide
CID 20911772
1-(4-fluorophenyl)sulfonyl-N-[[3-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 75298437

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 99733833) is (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=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-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VTHAVEWZIABBHS-MWTRTKDXSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-16-12-19-14-21(9-10-22(19)27(16)17(2)28)33(30,31)26-11-5-8-23(26)24(29)25-15-18-6-4-7-20(13-18)32-3/h4,6-7,9-10,13-14,16,23H,5,8,11-12,15H2,1-3H3,(H,25,29)/t16-,23+/m1/s1.
What are the key properties of (2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 99733833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).