4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide

C21H24N2O3S — CID 97000968

IUPAC4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide
SMILESCS(=O)(=O)C[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C21H24N2O3S/c1-27(25,26)15-20(16-8-3-2-4-9-16)23-21(24)13-7-10-17-14-22-19-12-6-5-11-18(17)19/h2-6,8-9,11-12,14,20,22H,7,10,13,15H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyCHFHMFIEAFCOPA-HXUWFJFHSA-N
MW384.50 g/mol
LogP3.39
Rot. Bonds8

About 4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide

4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide (PubChem CID 97000968) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide
PubChem CID97000968
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide
SMILESCS(=O)(=O)C[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C21H24N2O3S/c1-27(25,26)15-20(16-8-3-2-4-9-16)23-21(24)13-7-10-17-14-22-19-12-6-5-11-18(17)19/h2-6,8-9,11-12,14,20,22H,7,10,13,15H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyCHFHMFIEAFCOPA-HXUWFJFHSA-N
XLogP3.39
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-indol-3-yl)-N-(1-phenylethyl)butanamide
CID 4806761
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(1H-indol-3-yl)butanamide
CID 51492412
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
methyl 2-[4-(1H-indol-3-yl)butanoylamino]propanoate
CID 60638102
N-[2-(dimethylamino)-2-phenylethyl]-4-(1H-indol-3-yl)butanamide
CID 51153675
N-[1-(4-bromophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 24544612
N-[1-(4-chlorophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 42998457
N-(1-hydroxy-4-methylpentan-2-yl)-4-(1H-indol-3-yl)butanamide
CID 110902772
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide
CID 52632899
(2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate
CID 7678933

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide?
The IUPAC name of 4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide (CID 97000968) is 4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide.
What is the SMILES notation for 4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide?
The canonical SMILES for 4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide is CS(=O)(=O)C[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of 4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide?
The InChIKey is CHFHMFIEAFCOPA-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-27(25,26)15-20(16-8-3-2-4-9-16)23-21(24)13-7-10-17-14-22-19-12-6-5-11-18(17)19/h2-6,8-9,11-12,14,20,22H,7,10,13,15H2,1H3,(H,23,24)/t20-/m1/s1.
What are the key properties of 4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide?
4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide has a molecular weight of 384.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-N-[(1S)-2-methylsulfonyl-1-phenylethyl]butanamide is sourced from PubChem (CID 97000968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).