2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile

C18H21N3S — CID 137278017

IUPAC2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile
SMILESCn1c(SCC#N)c(/C=N/C2CCCCC2)c2ccccc21
InChIInChI=1S/C18H21N3S/c1-21-17-10-6-5-9-15(17)16(18(21)22-12-11-19)13-20-14-7-3-2-4-8-14/h5-6,9-10,13-14H,2-4,7-8,12H2,1H3/b20-13+
InChIKeyUNFZCYGGPKVZSH-DEDYPNTBSA-N
MW311.45 g/mol
LogP4.55
Rot. Bonds4

About 2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile

2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile (PubChem CID 137278017) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile
PubChem CID137278017
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile
SMILESCn1c(SCC#N)c(/C=N/C2CCCCC2)c2ccccc21
InChIInChI=1S/C18H21N3S/c1-21-17-10-6-5-9-15(17)16(18(21)22-12-11-19)13-20-14-7-3-2-4-8-14/h5-6,9-10,13-14H,2-4,7-8,12H2,1H3/b20-13+
InChIKeyUNFZCYGGPKVZSH-DEDYPNTBSA-N
XLogP4.55
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(cycloheptyliminomethyl)-1-methylindol-2-ol
CID 136935322
3-(cyclooctyliminomethyl)-1H-indol-2-ol
CID 2256129
2-(1-ethylindol-3-yl)sulfanylacetonitrile
CID 13089093
4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
CID 135925889
N-benzyl-2-(3-formyl-1-methylindol-2-yl)sulfanylacetamide
CID 132567535
(Z)-1-(1-methyl-2-phenylindol-3-yl)-N-piperidin-1-ylmethanimine
CID 7612711
N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine
CID 122545421
N-cyclohexyl-1-[5-(cyclohexyliminomethyl)thiophen-2-yl]methanimine
CID 15443759
N-cyclooctyl-1-(6-methyl-3-phenyl-2-propan-2-yloxyphenyl)methanimine
CID 122545420
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
CID 18563347
zinc bis(2-(cyclohexyliminomethyl)phenolate)
CID 139067866
2-cycloheptyl-1-methylindole-3-carboxylic acid
CID 69072788

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile (CID 137278017) is 2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile is Cn1c(SCC#N)c(/C=N/C2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile?
The InChIKey is UNFZCYGGPKVZSH-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H21N3S/c1-21-17-10-6-5-9-15(17)16(18(21)22-12-11-19)13-20-14-7-3-2-4-8-14/h5-6,9-10,13-14H,2-4,7-8,12H2,1H3/b20-13+.
What are the key properties of 2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile?
2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile has a molecular weight of 311.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexyliminomethyl)-1-methylindol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 137278017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).