(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide

C19H27N3O2 — CID 52632899

IUPAC(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H27N3O2/c1-13(2)11-17(19(24)20-3)22-18(23)10-6-7-14-12-21-16-9-5-4-8-15(14)16/h4-5,8-9,12-13,17,21H,6-7,10-11H2,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeyQCVWHSLFYHSHRW-KRWDZBQOSA-N
MW329.44 g/mol
LogP2.77
Rot. Bonds8

About (2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide

(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide (PubChem CID 52632899) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide
PubChem CID52632899
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C19H27N3O2/c1-13(2)11-17(19(24)20-3)22-18(23)10-6-7-14-12-21-16-9-5-4-8-15(14)16/h4-5,8-9,12-13,17,21H,6-7,10-11H2,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeyQCVWHSLFYHSHRW-KRWDZBQOSA-N
XLogP2.77
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-hydroxy-4-methylpentan-2-yl)-4-(1H-indol-3-yl)butanamide
CID 110902772
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
2-[3-(1H-indol-3-yl)propanoylamino]-N-methylpropanamide
CID 47315730
4-(1H-indol-3-yl)-N-(1-phenylethyl)butanamide
CID 4806761
methyl 2-[4-(1H-indol-3-yl)butanoylamino]propanoate
CID 60638102
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052
(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400
(2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate
CID 7678933
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
N-[1-(4-chlorophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 42998457
N-[1-(4-bromophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 24544612
N-(2,3-dimethylbutyl)-4-(1H-indol-3-yl)butanamide
CID 64597246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide (CID 52632899) is (2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide is CNC(=O)[C@H](CC(C)C)NC(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide?
The InChIKey is QCVWHSLFYHSHRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13(2)11-17(19(24)20-3)22-18(23)10-6-7-14-12-21-16-9-5-4-8-15(14)16/h4-5,8-9,12-13,17,21H,6-7,10-11H2,1-3H3,(H,20,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide?
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide has a molecular weight of 329.44 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide is sourced from PubChem (CID 52632899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).