N-propyl-N-(pyridin-4-yl)-1H-indol-1-amine

• ChemBase ID: 126119
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: CCCN(c1ccncc1)n1ccc2ccccc12
• Canonical SMILES: CCCN(n1ccc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C16H17N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14-5-3-4-6-16(14)19/h3-11,13H,2,12H2,1H3
• InChIKey: OTPPJICEBWOCKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-N-(pyridin-4-yl)-1H-indol-1-amine
• IUPAC Traditional name: besipirdine
• Synonyms: Besipirdine

Database IDs

• CAS Number: 119257-34-0
• PubChem SID: 162220460
• PubChem CID: 60691
• Chemspider ID: 54696
• Unique Ingredient Identifier: 95PY16J933
• Wikipedia Title: Besipirdine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.44481125
• LogD (pH = 7.4): 0.067661054
• Log P: 3.2136617
• Molar Refractivity: 89.1568 cm^3
• Polarizability: 30.961668 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Unscheduled