2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile

C17H21N3 — CID 598160

IUPAC2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile
SMILESCn1c(CNC2CCCCC2)c(C#N)c2ccccc21
InChIInChI=1S/C17H21N3/c1-20-16-10-6-5-9-14(16)15(11-18)17(20)12-19-13-7-3-2-4-8-13/h5-6,9-10,13,19H,2-4,7-8,12H2,1H3
InChIKeySJWAPEPYDDDXQX-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.47
Rot. Bonds3

About 2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile

2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile (PubChem CID 598160) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile
PubChem CID598160
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile
SMILESCn1c(CNC2CCCCC2)c(C#N)c2ccccc21
InChIInChI=1S/C17H21N3/c1-20-16-10-6-5-9-14(16)15(11-18)17(20)12-19-13-7-3-2-4-8-13/h5-6,9-10,13,19H,2-4,7-8,12H2,1H3
InChIKeySJWAPEPYDDDXQX-UHFFFAOYSA-N
XLogP3.47
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile?
The IUPAC name of 2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile (CID 598160) is 2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile.
What is the SMILES notation for 2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile?
The canonical SMILES for 2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile is Cn1c(CNC2CCCCC2)c(C#N)c2ccccc21.
What is the InChIKey of 2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile?
The InChIKey is SJWAPEPYDDDXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-20-16-10-6-5-9-14(16)15(11-18)17(20)12-19-13-7-3-2-4-8-13/h5-6,9-10,13,19H,2-4,7-8,12H2,1H3.
What are the key properties of 2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile?
2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile has a molecular weight of 267.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohexylamino)methyl]-1-methylindole-3-carbonitrile is sourced from PubChem (CID 598160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).