2-(4-methylbenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 187321
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H18N2O/c1-13-6-8-14(9-7-13)19(22)21-11-10-18-16(12-21)15-4-2-3-5-17(15)20-18/h2-9,20H,10-12H2,1H3
• InChIKey: GHELRGBBTFCZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(4-methylbenzoyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164243231
• PubChem CID: 698907

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3390825
• LogD (pH = 7.4): 3.339083
• Log P: 3.339083
• Molar Refractivity: 88.9676 cm^3
• Polarizability: 34.56395 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds