3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile

C17H18N2O — CID 107916664

IUPAC3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile
SMILESCC1CCC(C(=O)c2c[nH]c3cc(C#N)ccc23)CC1
InChIInChI=1S/C17H18N2O/c1-11-2-5-13(6-3-11)17(20)15-10-19-16-8-12(9-18)4-7-14(15)16/h4,7-8,10-11,13,19H,2-3,5-6H2,1H3
InChIKeyIVYYAPYHVFLEHP-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.05
Rot. Bonds2

About 3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile

3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile (PubChem CID 107916664) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile
PubChem CID107916664
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile
SMILESCC1CCC(C(=O)c2c[nH]c3cc(C#N)ccc23)CC1
InChIInChI=1S/C17H18N2O/c1-11-2-5-13(6-3-11)17(20)15-10-19-16-8-12(9-18)4-7-14(15)16/h4,7-8,10-11,13,19H,2-3,5-6H2,1H3
InChIKeyIVYYAPYHVFLEHP-UHFFFAOYSA-N
XLogP4.05
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile?
The IUPAC name of 3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile (CID 107916664) is 3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile?
The canonical SMILES for 3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile is CC1CCC(C(=O)c2c[nH]c3cc(C#N)ccc23)CC1.
What is the InChIKey of 3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile?
The InChIKey is IVYYAPYHVFLEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-11-2-5-13(6-3-11)17(20)15-10-19-16-8-12(9-18)4-7-14(15)16/h4,7-8,10-11,13,19H,2-3,5-6H2,1H3.
What are the key properties of 3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile?
3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile has a molecular weight of 266.34 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 107916664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).