1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone

C16H21N3O — CID 20886096

IUPAC1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C16H21N3O/c1-13-14-8-4-5-9-15(14)19(17-13)12-16(20)18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeyJYAPOKUSYMTGRJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.75
Rot. Bonds2

About 1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone

1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone (PubChem CID 20886096) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone
PubChem CID20886096
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C16H21N3O/c1-13-14-8-4-5-9-15(14)19(17-13)12-16(20)18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeyJYAPOKUSYMTGRJ-UHFFFAOYSA-N
XLogP2.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperidin-1-yl-2-[3-(pyrrolidine-1-carbonyl)indazol-1-yl]ethanone
CID 46378636
1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile
CID 99782830
2-(3-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 49371096
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
1-(4-phenylpiperazin-1-yl)-2-[3-(pyrrolidine-1-carbonyl)indazol-1-yl]ethanone
CID 50806834
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-one
CID 16676033
2-(3-acetyl-2-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 3159855
N,N-diethyl-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 7066716
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone (CID 20886096) is 1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone is Cc1nn(CC(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone?
The InChIKey is JYAPOKUSYMTGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-14-8-4-5-9-15(14)19(17-13)12-16(20)18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone?
1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone has a molecular weight of 271.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone is sourced from PubChem (CID 20886096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).