1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone

C15H18ClN3O — CID 158915053

IUPAC1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(Cl)cc3[nH]ccc23)CC1
InChIInChI=1S/C15H18ClN3O/c1-11(20)18-5-2-6-19(8-7-18)15-10-12(16)9-14-13(15)3-4-17-14/h3-4,9-10,17H,2,5-8H2,1H3
InChIKeyHWOMOVCWLZHFED-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.88
Rot. Bonds1

About 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 158915053) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID158915053
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(Cl)cc3[nH]ccc23)CC1
InChIInChI=1S/C15H18ClN3O/c1-11(20)18-5-2-6-19(8-7-18)15-10-12(16)9-14-13(15)3-4-17-14/h3-4,9-10,17H,2,5-8H2,1H3
InChIKeyHWOMOVCWLZHFED-UHFFFAOYSA-N
XLogP2.88
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(6-chloro-1H-indol-4-yl)-N-methylpiperazine-1-carboxamide
CID 157299477
7-(4-acetylpiperazin-1-yl)-6-fluoro-1H-quinolin-4-one
CID 71337771
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
N-[[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide
CID 157172605
6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole
CID 159576941
1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 114845158
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874
1-[4-(3-amino-5-chloro-1H-indazol-7-yl)piperazin-1-yl]ethanone
CID 121326234
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
(2,6-dichlorophenyl)-[4-(1H-indol-4-yl)piperazin-1-yl]methanone
CID 2802639
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone (CID 158915053) is 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cc(Cl)cc3[nH]ccc23)CC1.
What is the InChIKey of 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is HWOMOVCWLZHFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-11(20)18-5-2-6-19(8-7-18)15-10-12(16)9-14-13(15)3-4-17-14/h3-4,9-10,17H,2,5-8H2,1H3.
What are the key properties of 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 291.78 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 158915053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).