2-(2-methyl-1H-indol-3-yl)acetonitrile

C11H10N2 — CID 2802388

IUPAC2-(2-methyl-1H-indol-3-yl)acetonitrile
SMILESCc1[nH]c2ccccc2c1CC#N
InChIInChI=1S/C11H10N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6H2,1H3
InChIKeyBBQKWCPGVNOHCK-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.54
Rot. Bonds1

About 2-(2-methyl-1H-indol-3-yl)acetonitrile

2-(2-methyl-1H-indol-3-yl)acetonitrile (PubChem CID 2802388) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(2-methyl-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-1H-indol-3-yl)acetonitrile
PubChem CID2802388
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name2-(2-methyl-1H-indol-3-yl)acetonitrile
SMILESCc1[nH]c2ccccc2c1CC#N
InChIInChI=1S/C11H10N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6H2,1H3
InChIKeyBBQKWCPGVNOHCK-UHFFFAOYSA-N
XLogP2.54
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(2-methyl-1H-indol-3-yl)acetonitrile (CID 2802388) is 2-(2-methyl-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-methyl-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(2-methyl-1H-indol-3-yl)acetonitrile is Cc1[nH]c2ccccc2c1CC#N.
What is the InChIKey of 2-(2-methyl-1H-indol-3-yl)acetonitrile?
The InChIKey is BBQKWCPGVNOHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6H2,1H3.
What are the key properties of 2-(2-methyl-1H-indol-3-yl)acetonitrile?
2-(2-methyl-1H-indol-3-yl)acetonitrile has a molecular weight of 170.21 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 2802388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).