4-phenyl-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butan-1-one

• ChemBase ID: 221270
• Molecular Formular: C21H22N2O
• Molecular Mass: 318.41218
• Monoisotopic Mass: 318.17321333
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCCc1ccccc1
• InChI: InChI=1S/C21H22N2O/c24-21(12-6-9-16-7-2-1-3-8-16)23-14-13-20-18(15-23)17-10-4-5-11-19(17)22-20/h1-5,7-8,10-11,22H,6,9,12-15H2
• InChIKey: WFUVHONVLUDNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butan-1-one
• IUPAC Traditional name: 4-phenyl-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butan-1-one

Database IDs

• PubChem SID: 164277180
• PubChem CID: 42507425

CALCULATED PROPERTIES

• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.514254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6949637
• LogD (pH = 7.4): 3.6949642
• Log P: 3.6949642
• Molar Refractivity: 97.1798 cm^3
• Polarizability: 38.566242 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds