2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile

C17H15N3O — CID 739892

IUPAC2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile
SMILESCn1c(CNc2ccccc2O)c(C#N)c2ccccc21
InChIInChI=1S/C17H15N3O/c1-20-15-8-4-2-6-12(15)13(10-18)16(20)11-19-14-7-3-5-9-17(14)21/h2-9,19,21H,11H2,1H3
InChIKeyGPWQOVCEVRHWKX-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.37
Rot. Bonds3

About 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile

2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile (PubChem CID 739892) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile
PubChem CID739892
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile
SMILESCn1c(CNc2ccccc2O)c(C#N)c2ccccc21
InChIInChI=1S/C17H15N3O/c1-20-15-8-4-2-6-12(15)13(10-18)16(20)11-19-14-7-3-5-9-17(14)21/h2-9,19,21H,11H2,1H3
InChIKeyGPWQOVCEVRHWKX-UHFFFAOYSA-N
XLogP3.37
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile 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 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile?
The IUPAC name of 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile (CID 739892) is 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile.
What is the SMILES notation for 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile?
The canonical SMILES for 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile is Cn1c(CNc2ccccc2O)c(C#N)c2ccccc21.
What is the InChIKey of 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile?
The InChIKey is GPWQOVCEVRHWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-20-15-8-4-2-6-12(15)13(10-18)16(20)11-19-14-7-3-5-9-17(14)21/h2-9,19,21H,11H2,1H3.
What are the key properties of 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile?
2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyanilino)methyl]-1-methylindole-3-carbonitrile is sourced from PubChem (CID 739892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).