2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide

C17H22N4O2 — CID 47087719

IUPAC2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
SMILESCC(C(N)=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C17H22N4O2/c1-12(16(18)22)20-7-4-8-21(10-9-20)17(23)14-11-19-15-6-3-2-5-13(14)15/h2-3,5-6,11-12,19H,4,7-10H2,1H3,(H2,18,22)
InChIKeyCVLNCQYXKIBBDV-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.19
Rot. Bonds3

About 2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide

2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 47087719) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
PubChem CID47087719
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide
SMILESCC(C(N)=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C17H22N4O2/c1-12(16(18)22)20-7-4-8-21(10-9-20)17(23)14-11-19-15-6-3-2-5-13(14)15/h2-3,5-6,11-12,19H,4,7-10H2,1H3,(H2,18,22)
InChIKeyCVLNCQYXKIBBDV-UHFFFAOYSA-N
XLogP1.19
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56792883
(2R)-2-(4-benzoylpiperazin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 8597001
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816742
1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 49206011
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
3-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one
CID 136512739
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
tert-butyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 60587797
(2S)-2-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 41045642

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of 2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide (CID 47087719) is 2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for 2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for 2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide is CC(C(N)=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is CVLNCQYXKIBBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(16(18)22)20-7-4-8-21(10-9-20)17(23)14-11-19-15-6-3-2-5-13(14)15/h2-3,5-6,11-12,19H,4,7-10H2,1H3,(H2,18,22).
What are the key properties of 2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 314.39 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 47087719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).