N-[2-(dimethylamino)ethyl]-N-methyl-3-phenyl-1H-indol-1-amine

• ChemBase ID: 126158
• Molecular Formular: C19H23N3
• Molecular Mass: 293.40602
• Monoisotopic Mass: 293.18919775
• SMILES: c1cccc2c1c(cn2N(CCN(C)C)C)c1ccccc1
• Canonical SMILES: CN(CCN(n1cc(c2c1cccc2)c1ccccc1)C)C
• InChI: InChI=1S/C19H23N3/c1-20(2)13-14-21(3)22-15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22/h4-12,15H,13-14H2,1-3H3
• InChIKey: SXYFFMXPDDGOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-methyl-3-phenyl-1H-indol-1-amine
• IUPAC Traditional name: binedaline
• Synonyms: Binedaline

Database IDs

• CAS Number: 60662-16-0
• PubChem SID: 162220499
• PubChem CID: 42510; 42509
• Chemspider ID: 38769
• Unique Ingredient Identifier: 3AVG9P140R
• Wikipedia Title: Binedaline

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.25815293
• LogD (pH = 7.4): 1.3395923
• Log P: 2.9380488
• Molar Refractivity: 94.8039 cm^3
• Polarizability: 38.582863 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled