(2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide

C25H31N3O4S — CID 92701215

IUPAC(2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2C[C@H]1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C25H31N3O4S/c1-18(20-10-6-5-7-11-20)26-25(30)24-17-21-16-22(12-13-23(21)28(24)19(2)29)33(31,32)27-14-8-3-4-9-15-27/h5-7,10-13,16,18,24H,3-4,8-9,14-15,17H2,1-2H3,(H,26,30)/t18-,24+/m1/s1
InChIKeyKHWDISZCGMIDFL-KOSHJBKYSA-N
MW469.61 g/mol
LogP3.41
Rot. Bonds5

About (2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 92701215) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide
PubChem CID92701215
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2C[C@H]1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C25H31N3O4S/c1-18(20-10-6-5-7-11-20)26-25(30)24-17-21-16-22(12-13-23(21)28(24)19(2)29)33(31,32)27-14-8-3-4-9-15-27/h5-7,10-13,16,18,24H,3-4,8-9,14-15,17H2,1-2H3,(H,26,30)/t18-,24+/m1/s1
InChIKeyKHWDISZCGMIDFL-KOSHJBKYSA-N
XLogP3.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide
CID 92701218
1-acetyl-N-propan-2-yl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956438
1-acetyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 20888370
(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 92688078
1-acetyl-N-(2-fluorophenyl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956540
(2R)-N-(4-acetamidophenyl)-1-acetyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710467
1-acetyl-N-(4-methylphenyl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956590
1-acetyl-N-(1,3-benzothiazol-2-yl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 46344526
1-acetyl-N-(3-methylphenyl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956591
(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710579
1-acetyl-N-(5-methyl-1,2-oxazol-3-yl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956578
(2S)-1-acetyl-N-[2-[benzyl(methyl)amino]ethyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710486

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide (CID 92701215) is (2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide is CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2C[C@H]1C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is KHWDISZCGMIDFL-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-18(20-10-6-5-7-11-20)26-25(30)24-17-21-16-22(12-13-23(21)28(24)19(2)29)33(31,32)27-14-8-3-4-9-15-27/h5-7,10-13,16,18,24H,3-4,8-9,14-15,17H2,1-2H3,(H,26,30)/t18-,24+/m1/s1.
What are the key properties of (2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide?
(2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 92701215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).