2-(1H-indol-2-yl)-3-methylbutanenitrile

C13H14N2 — CID 15013805

IUPAC2-(1H-indol-2-yl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1cc2ccccc2[nH]1
InChIInChI=1S/C13H14N2/c1-9(2)11(8-14)13-7-10-5-3-4-6-12(10)15-13/h3-7,9,11,15H,1-2H3
InChIKeyKOYBVYXOIPTOKR-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.43
Rot. Bonds2

About 2-(1H-indol-2-yl)-3-methylbutanenitrile

2-(1H-indol-2-yl)-3-methylbutanenitrile (PubChem CID 15013805) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-(1H-indol-2-yl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(1H-indol-2-yl)-3-methylbutanenitrile
PubChem CID15013805
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name2-(1H-indol-2-yl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1cc2ccccc2[nH]1
InChIInChI=1S/C13H14N2/c1-9(2)11(8-14)13-7-10-5-3-4-6-12(10)15-13/h3-7,9,11,15H,1-2H3
InChIKeyKOYBVYXOIPTOKR-UHFFFAOYSA-N
XLogP3.43
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-hydroxy-2-(1H-indol-2-yl)acetonitrile
CID 84654386
2-(1H-indol-2-yl)but-3-enenitrile
CID 69178229
1-(1H-indol-2-yl)-2-methylpropan-1-ol
CID 91442586
2-(1H-indol-2-yl)propanal
CID 88965178
2-(1-methylsulfonylethyl)-1H-indole
CID 173051925
N-[(1R)-1-cyanoethyl]-1H-indole-2-carboxamide
CID 95253875
(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
1-(1H-indol-2-yl)-N-propan-2-ylmethanimine;methane
CID 161223571
1-(1H-indol-2-yl)prop-2-yn-1-ol
CID 172559122
2-[(2-chlorophenyl)-(1H-indol-2-yl)methyl]-1H-indole
CID 132599095
2-(1H-indol-2-yl)-3-methylpentanoic acid
CID 146350341

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-2-yl)-3-methylbutanenitrile?
The IUPAC name of 2-(1H-indol-2-yl)-3-methylbutanenitrile (CID 15013805) is 2-(1H-indol-2-yl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(1H-indol-2-yl)-3-methylbutanenitrile?
The canonical SMILES for 2-(1H-indol-2-yl)-3-methylbutanenitrile is CC(C)C(C#N)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-indol-2-yl)-3-methylbutanenitrile?
The InChIKey is KOYBVYXOIPTOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-9(2)11(8-14)13-7-10-5-3-4-6-12(10)15-13/h3-7,9,11,15H,1-2H3.
What are the key properties of 2-(1H-indol-2-yl)-3-methylbutanenitrile?
2-(1H-indol-2-yl)-3-methylbutanenitrile has a molecular weight of 198.27 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-2-yl)-3-methylbutanenitrile is sourced from PubChem (CID 15013805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).