1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone

C18H25N3O — CID 109002313

IUPAC1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone
SMILESO=C(CNCCc1c[nH]c2ccccc12)N1CCCCCC1
InChIInChI=1S/C18H25N3O/c22-18(21-11-5-1-2-6-12-21)14-19-10-9-15-13-20-17-8-4-3-7-16(15)17/h3-4,7-8,13,19-20H,1-2,5-6,9-12,14H2
InChIKeyOTHYWTWKVCHUSZ-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.70
Rot. Bonds5

About 1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone

1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone (PubChem CID 109002313) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone
PubChem CID109002313
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone
SMILESO=C(CNCCc1c[nH]c2ccccc12)N1CCCCCC1
InChIInChI=1S/C18H25N3O/c22-18(21-11-5-1-2-6-12-21)14-19-10-9-15-13-20-17-8-4-3-7-16(15)17/h3-4,7-8,13,19-20H,1-2,5-6,9-12,14H2
InChIKeyOTHYWTWKVCHUSZ-UHFFFAOYSA-N
XLogP2.70
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-indol-3-yl)ethylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002111
2-[2-(1H-indol-3-yl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109002295
2-[2-(1H-indol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 108992856
2-[2-(1H-indol-3-yl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 109002314
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[2-(1H-indol-3-yl)ethylamino]ethanone
CID 109002291
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
N-cyclooctyl-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 50955220
1-[2-(1H-indol-3-yl)ethylamino]propan-2-one
CID 91330877
N-tert-butyl-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 109002301
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 119956280
2-[2-(1H-indol-3-yl)ethylamino]-N-(2-phenylethyl)acetamide
CID 108999978
N-[2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 55860352

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone (CID 109002313) is 1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone is O=C(CNCCc1c[nH]c2ccccc12)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone?
The InChIKey is OTHYWTWKVCHUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c22-18(21-11-5-1-2-6-12-21)14-19-10-9-15-13-20-17-8-4-3-7-16(15)17/h3-4,7-8,13,19-20H,1-2,5-6,9-12,14H2.
What are the key properties of 1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone?
1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone has a molecular weight of 299.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-(1H-indol-3-yl)ethylamino]ethanone is sourced from PubChem (CID 109002313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).