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

• ChemBase ID: 225610
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2c3ccn(c3ccc2)C)C1
• Canonical SMILES: O=C(c1cccc2c1ccn2C)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O/c1-23-11-9-15-16(6-4-8-20(15)23)21(25)24-12-10-19-17(13-24)14-5-2-3-7-18(14)22-19/h2-9,11,22H,10,12-13H2,1H3
• InChIKey: YPNRTPFRKBSLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281520
• PubChem CID: 71753394

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: 39.80879 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