2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile

C18H21N3OS — CID 18563347

IUPAC2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
SMILESN#CCSc1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C18H21N3OS/c19-9-12-23-17-13-21(16-8-4-3-7-15(16)17)14-18(22)20-10-5-1-2-6-11-20/h3-4,7-8,13H,1-2,5-6,10-12,14H2
InChIKeyLAWOJYYZDCMECA-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.66
Rot. Bonds4

About 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile

2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile (PubChem CID 18563347) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
PubChem CID18563347
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
SMILESN#CCSc1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C18H21N3OS/c19-9-12-23-17-13-21(16-8-4-3-7-15(16)17)14-18(22)20-10-5-1-2-6-11-20/h3-4,7-8,13H,1-2,5-6,10-12,14H2
InChIKeyLAWOJYYZDCMECA-UHFFFAOYSA-N
XLogP3.66
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone
CID 18563345
2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
CID 26918763
N-methyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902440
2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanyl-N-phenylacetamide
CID 6624315
N-(4-fluorophenyl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902462
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 20902680
N-(2-methylphenyl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902452
2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 18563338
2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone
CID 40649565
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone
CID 27603663
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 20902600
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile (CID 18563347) is 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile is N#CCSc1cn(CC(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile?
The InChIKey is LAWOJYYZDCMECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c19-9-12-23-17-13-21(16-8-4-3-7-15(16)17)14-18(22)20-10-5-1-2-6-11-20/h3-4,7-8,13H,1-2,5-6,10-12,14H2.
What are the key properties of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile?
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile has a molecular weight of 327.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile is sourced from PubChem (CID 18563347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).