2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile

C17H22N2 — CID 106714540

IUPAC2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile
SMILESCc1cc2ccccc2n1CCCCC(C)(C)C#N
InChIInChI=1S/C17H22N2/c1-14-12-15-8-4-5-9-16(15)19(14)11-7-6-10-17(2,3)13-18/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyBIIPJDRQELMIHW-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.67
Rot. Bonds5

About 2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile

2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile (PubChem CID 106714540) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile
PubChem CID106714540
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile
SMILESCc1cc2ccccc2n1CCCCC(C)(C)C#N
InChIInChI=1S/C17H22N2/c1-14-12-15-8-4-5-9-16(15)19(14)11-7-6-10-17(2,3)13-18/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyBIIPJDRQELMIHW-UHFFFAOYSA-N
XLogP4.67
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile (CID 106714540) is 2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile is Cc1cc2ccccc2n1CCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile?
The InChIKey is BIIPJDRQELMIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-14-12-15-8-4-5-9-16(15)19(14)11-7-6-10-17(2,3)13-18/h4-5,8-9,12H,6-7,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile?
2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile has a molecular weight of 254.38 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile is sourced from PubChem (CID 106714540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).