(Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile

C18H14N2O — CID 77105622

IUPAC(Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(\C#N)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C18H14N2O/c1-21-15-6-4-5-13(10-15)9-14(11-19)17-12-20-18-8-3-2-7-16(17)18/h2-10,12,20H,1H3/b14-9+
InChIKeyHICOXKHSZQAVIQ-NTEUORMPSA-N
MW274.32 g/mol
LogP4.24
Rot. Bonds3

About (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile

(Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile (PubChem CID 77105622) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
PubChem CID77105622
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name(Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(\C#N)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C18H14N2O/c1-21-15-6-4-5-13(10-15)9-14(11-19)17-12-20-18-8-3-2-7-16(17)18/h2-10,12,20H,1H3/b14-9+
InChIKeyHICOXKHSZQAVIQ-NTEUORMPSA-N
XLogP4.24
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile (CID 77105622) is (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile is COc1cccc(/C=C(\C#N)c2c[nH]c3ccccc23)c1.
What is the InChIKey of (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is HICOXKHSZQAVIQ-NTEUORMPSA-N. The full InChI is InChI=1S/C18H14N2O/c1-21-15-6-4-5-13(10-15)9-14(11-19)17-12-20-18-8-3-2-7-16(17)18/h2-10,12,20H,1H3/b14-9+.
What are the key properties of (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile?
(Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 274.32 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 77105622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).