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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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).