3-(2-methyl-1H-indol-5-yl)propanenitrile

C12H12N2 — CID 116996268

IUPAC3-(2-methyl-1H-indol-5-yl)propanenitrile
SMILESCc1cc2cc(CCC#N)ccc2[nH]1
InChIInChI=1S/C12H12N2/c1-9-7-11-8-10(3-2-6-13)4-5-12(11)14-9/h4-5,7-8,14H,2-3H2,1H3
InChIKeyHZGBQHFFEXQKBA-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.93
Rot. Bonds2

About 3-(2-methyl-1H-indol-5-yl)propanenitrile

3-(2-methyl-1H-indol-5-yl)propanenitrile (PubChem CID 116996268) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(2-methyl-1H-indol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-methyl-1H-indol-5-yl)propanenitrile
PubChem CID116996268
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name3-(2-methyl-1H-indol-5-yl)propanenitrile
SMILESCc1cc2cc(CCC#N)ccc2[nH]1
InChIInChI=1S/C12H12N2/c1-9-7-11-8-10(3-2-6-13)4-5-12(11)14-9/h4-5,7-8,14H,2-3H2,1H3
InChIKeyHZGBQHFFEXQKBA-UHFFFAOYSA-N
XLogP2.93
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-indol-5-yl)propanenitrile?
The IUPAC name of 3-(2-methyl-1H-indol-5-yl)propanenitrile (CID 116996268) is 3-(2-methyl-1H-indol-5-yl)propanenitrile.
What is the SMILES notation for 3-(2-methyl-1H-indol-5-yl)propanenitrile?
The canonical SMILES for 3-(2-methyl-1H-indol-5-yl)propanenitrile is Cc1cc2cc(CCC#N)ccc2[nH]1.
What is the InChIKey of 3-(2-methyl-1H-indol-5-yl)propanenitrile?
The InChIKey is HZGBQHFFEXQKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-9-7-11-8-10(3-2-6-13)4-5-12(11)14-9/h4-5,7-8,14H,2-3H2,1H3.
What are the key properties of 3-(2-methyl-1H-indol-5-yl)propanenitrile?
3-(2-methyl-1H-indol-5-yl)propanenitrile has a molecular weight of 184.24 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-indol-5-yl)propanenitrile is sourced from PubChem (CID 116996268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).