(2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide

C30H42N4O — CID 162651138

IUPAC(2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide
SMILESCCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H42N4O/c1-2-3-17-31-29(21-26-22-33-28-14-8-7-13-27(26)28)30(35)32-18-15-24-12-9-19-34(20-16-24)23-25-10-5-4-6-11-25/h4-8,10-11,13-14,22,24,29,31,33H,2-3,9,12,15-21,23H2,1H3,(H,32,35)/t24?,29-/m0/s1
InChIKeyGZBQVFPQSQFJCG-PEFOLFAWSA-N
MW474.69 g/mol
LogP5.28
Rot. Bonds12

About (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide

(2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide (PubChem CID 162651138) has the molecular formula C30H42N4O and a molecular weight of 474.69 g/mol. Its IUPAC name is (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide
PubChem CID162651138
Molecular FormulaC30H42N4O
Molecular Weight474.69 g/mol
Exact Mass474.34
IUPAC Name(2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide
SMILESCCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H42N4O/c1-2-3-17-31-29(21-26-22-33-28-14-8-7-13-27(26)28)30(35)32-18-15-24-12-9-19-34(20-16-24)23-25-10-5-4-6-11-25/h4-8,10-11,13-14,22,24,29,31,33H,2-3,9,12,15-21,23H2,1H3,(H,32,35)/t24?,29-/m0/s1
InChIKeyGZBQVFPQSQFJCG-PEFOLFAWSA-N
XLogP5.28
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2-cyclopentylethyl)-3-(1H-indol-3-yl)propanamide
CID 119956583
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 10918400
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(5-methyl-1H-indol-3-yl)acetamide
CID 143148058
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 25198835
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 102458353
2-acetamido-3-(1H-indol-3-yl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 55734095
[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 25198995
(2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide
CID 39472754
N-(2,6-dimethylphenyl)-3-(1H-indol-3-yl)-2-(3-phenylpropylamino)propanamide
CID 155526128
2-amino-N-[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222126
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide (CID 162651138) is (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide is CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide?
The InChIKey is GZBQVFPQSQFJCG-PEFOLFAWSA-N. The full InChI is InChI=1S/C30H42N4O/c1-2-3-17-31-29(21-26-22-33-28-14-8-7-13-27(26)28)30(35)32-18-15-24-12-9-19-34(20-16-24)23-25-10-5-4-6-11-25/h4-8,10-11,13-14,22,24,29,31,33H,2-3,9,12,15-21,23H2,1H3,(H,32,35)/t24?,29-/m0/s1.
What are the key properties of (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide?
(2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide has a molecular weight of 474.69 g/mol, XLogP of 5.28, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1-benzylazepan-4-yl)ethyl]-2-(butylamino)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 162651138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).