1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile

C16H18N4O — CID 99782830

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile
SMILESN#Cc1nn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C16H18N4O/c17-11-14-13-7-3-4-8-15(13)20(18-14)12-16(21)19-9-5-1-2-6-10-19/h3-4,7-8H,1-2,5-6,9-10,12H2
InChIKeyBXPFZRVBTUOYST-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.31
Rot. Bonds2

About 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile

1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile (PubChem CID 99782830) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile
PubChem CID99782830
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile
SMILESN#Cc1nn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C16H18N4O/c17-11-14-13-7-3-4-8-15(13)20(18-14)12-16(21)19-9-5-1-2-6-10-19/h3-4,7-8H,1-2,5-6,9-10,12H2
InChIKeyBXPFZRVBTUOYST-UHFFFAOYSA-N
XLogP2.31
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone
CID 20886096
1-piperidin-1-yl-2-[3-(pyrrolidine-1-carbonyl)indazol-1-yl]ethanone
CID 46378636
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
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
CID 18563347
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-one
CID 16676033
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
2-(3-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 49371096
2-(2-oxo-2-piperidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-one
CID 16669275
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile (CID 99782830) is 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile is N#Cc1nn(CC(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile?
The InChIKey is BXPFZRVBTUOYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c17-11-14-13-7-3-4-8-15(13)20(18-14)12-16(21)19-9-5-1-2-6-10-19/h3-4,7-8H,1-2,5-6,9-10,12H2.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile?
1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]indazole-3-carbonitrile is sourced from PubChem (CID 99782830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).