3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile

C19H17N3 — CID 67936950

IUPAC3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile
SMILESCn1cc(CC(C#N)=CNc2ccccc2)c2ccccc21
InChIInChI=1S/C19H17N3/c1-22-14-16(18-9-5-6-10-19(18)22)11-15(12-20)13-21-17-7-3-2-4-8-17/h2-10,13-14,21H,11H2,1H3
InChIKeyHBZHCNBPEJMPPW-UHFFFAOYSA-N
MW287.37 g/mol
LogP4.24
Rot. Bonds4

About 3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile

3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile (PubChem CID 67936950) has the molecular formula C19H17N3 and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile
PubChem CID67936950
Molecular FormulaC19H17N3
Molecular Weight287.37 g/mol
Exact Mass287.14
IUPAC Name3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile
SMILESCn1cc(CC(C#N)=CNc2ccccc2)c2ccccc21
InChIInChI=1S/C19H17N3/c1-22-14-16(18-9-5-6-10-19(18)22)11-15(12-20)13-21-17-7-3-2-4-8-17/h2-10,13-14,21H,11H2,1H3
InChIKeyHBZHCNBPEJMPPW-UHFFFAOYSA-N
XLogP4.24
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-anilino-2-[(1-methylindol-3-yl)methyl]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

Related Compounds

2-(1-methylindol-3-yl)acetyl cyanide
CID 71772687
2-[2-(1-methylindol-3-yl)ethylamino]acetonitrile
CID 115131227
N-(5-cyano-1,3-thiazol-2-yl)-2-(1-methylindol-3-yl)acetamide
CID 90603505
(E)-3-amino-3-(1-methylindol-3-yl)prop-2-enenitrile
CID 135085316
3-[2-(1-methylindol-3-yl)ethylamino]propanenitrile
CID 115231099
2-oxoethyl 2-(1-methylindol-3-yl)acetate
CID 134405663
N-[(4-fluorophenyl)methyl]-2-(1-methylindol-3-yl)acetamide
CID 3632445
2-(1-methylindol-3-yl)-N-propan-2-ylacetamide
CID 13010552
3-(benzenesulfonylmethyl)-1-methylindole
CID 146164754
3-(methoxymethyl)-1-methylindole
CID 18711466
3-(2-bromoethyl)-1-methylindole
CID 13153306
2-methyl-4-[(1-methylindol-3-yl)methylamino]phenol
CID 107236019

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile?
The IUPAC name of 3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile (CID 67936950) is 3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile.
What is the SMILES notation for 3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile?
The canonical SMILES for 3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile is Cn1cc(CC(C#N)=CNc2ccccc2)c2ccccc21.
What is the InChIKey of 3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile?
The InChIKey is HBZHCNBPEJMPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3/c1-22-14-16(18-9-5-6-10-19(18)22)11-15(12-20)13-21-17-7-3-2-4-8-17/h2-10,13-14,21H,11H2,1H3.
What are the key properties of 3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile?
3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile has a molecular weight of 287.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[(1-methylindol-3-yl)methyl]prop-2-enenitrile is sourced from PubChem (CID 67936950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).