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

C18H16N2 — CID 82500592

IUPAC3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile
SMILESCc1[nH]c2ccc(-c3ccccc3)cc2c1CCC#N
InChIInChI=1S/C18H16N2/c1-13-16(8-5-11-19)17-12-15(9-10-18(17)20-13)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8H2,1H3
InChIKeyWRXCLPUTACNNIJ-UHFFFAOYSA-N
MW260.34 g/mol
LogP4.60
Rot. Bonds3

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

3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile (PubChem CID 82500592) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile
PubChem CID82500592
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile
SMILESCc1[nH]c2ccc(-c3ccccc3)cc2c1CCC#N
InChIInChI=1S/C18H16N2/c1-13-16(8-5-11-19)17-12-15(9-10-18(17)20-13)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8H2,1H3
InChIKeyWRXCLPUTACNNIJ-UHFFFAOYSA-N
XLogP4.60
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 54.60
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 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile?
The IUPAC name of 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile (CID 82500592) is 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile.
What is the SMILES notation for 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile?
The canonical SMILES for 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile is Cc1[nH]c2ccc(-c3ccccc3)cc2c1CCC#N.
What is the InChIKey of 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile?
The InChIKey is WRXCLPUTACNNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2/c1-13-16(8-5-11-19)17-12-15(9-10-18(17)20-13)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8H2,1H3.
What are the key properties of 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile?
3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile has a molecular weight of 260.34 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile is sourced from PubChem (CID 82500592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).