5-benzyl-2-butyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 192576
• Molecular Formular: C22H26N2
• Molecular Mass: 318.45524
• Monoisotopic Mass: 318.20959884
• SMILES: n1(c2c(c3c1cccc3)CN(CC2)CCCC)Cc1ccccc1
• Canonical SMILES: CCCCN1CCc2c(C1)c1ccccc1n2Cc1ccccc1
• InChI: InChI=1S/C22H26N2/c1-2-3-14-23-15-13-22-20(17-23)19-11-7-8-12-21(19)24(22)16-18-9-5-4-6-10-18/h4-12H,2-3,13-17H2,1H3
• InChIKey: WSAQWMOUISYVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-butyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 5-benzyl-2-butyl-1H,3H,4H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164248486
• PubChem CID: 1784313

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.1243815
• Log P: 5.016641
• Molar Refractivity: 102.3676 cm^3
• Polarizability: 40.65869 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3505387

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds