2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C21H22N4O2 — CID 110815945

IUPAC2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C21H22N4O2/c26-20(14-16-15-23-18-7-2-1-6-17(16)18)24-10-5-11-25(13-12-24)21(27)19-8-3-4-9-22-19/h1-4,6-9,15,23H,5,10-14H2
InChIKeyQSXAJCPBVIFNLR-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.48
Rot. Bonds3

About 2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110815945) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110815945
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C21H22N4O2/c26-20(14-16-15-23-18-7-2-1-6-17(16)18)24-10-5-11-25(13-12-24)21(27)19-8-3-4-9-22-19/h1-4,6-9,15,23H,5,10-14H2
InChIKeyQSXAJCPBVIFNLR-UHFFFAOYSA-N
XLogP2.48
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110808251
2-(4-chloro-1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 146091114
2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807857
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 110806405
3-[2-(azetidin-1-yl)-2-oxoethyl]-1H-quinolin-4-one
CID 166302710
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 56587652
2-(1H-indol-3-yl)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121053812
1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 32770411
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
1-[(4S)-4-aminoazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 95726890

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110815945) is 2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QSXAJCPBVIFNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20(14-16-15-23-18-7-2-1-6-17(16)18)24-10-5-11-25(13-12-24)21(27)19-8-3-4-9-22-19/h1-4,6-9,15,23H,5,10-14H2.
What are the key properties of 2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 362.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110815945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).