3-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-indol-2-ol

• ChemBase ID: 215573
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: c1(c([nH]c2c1cccc2)O)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c3c1cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N3O/c1-23-11-10-13-12-6-2-4-8-15(12)21-18(13)19(23)17-14-7-3-5-9-16(14)22-20(17)24/h2-9,19,21-22,24H,10-11H2,1H3
• InChIKey: KUMFBRNUUDDMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-indol-2-ol
• IUPAC Traditional name: 3-{2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-indol-2-ol

Database IDs

• PubChem SID: 164271483
• PubChem CID: 16406149

CALCULATED PROPERTIES

• Acid pKa: 7.8988595
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.4342538
• LogD (pH = 7.4): 3.1067932
• Log P: 3.2019508
• Molar Refractivity: 95.4778 cm^3
• Polarizability: 39.138287 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds