1-methyl-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole

• ChemBase ID: 225589
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc3n(ccc3cc2)C)C1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O/c1-23-10-8-14-6-7-15(12-20(14)23)21(25)24-11-9-19-17(13-24)16-4-2-3-5-18(16)22-19/h2-8,10,12,22H,9,11,13H2,1H3
• InChIKey: GUPJVDSVDXAVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole
• IUPAC Traditional name: 1-methyl-6-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}indole

Database IDs

• PubChem SID: 164281499
• PubChem CID: 71753374

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1480994
• LogD (pH = 7.4): 3.1480997
• Log P: 3.1480997
• Molar Refractivity: 99.9096 cm^3
• Polarizability: 39.80641 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds