1,3-bis({2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl})propan-2-one

• ChemBase ID: 215379
• Molecular Formular: C27H30N4O
• Molecular Mass: 426.5533
• Monoisotopic Mass: 426.2419616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(=O)CC1c2c(c3c([nH]2)cccc3)CCN1C)C
• Canonical SMILES: O=C(CC1N(C)CCc2c1[nH]c1c2cccc1)CC1N(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C27H30N4O/c1-30-13-11-20-18-7-3-5-9-22(18)28-26(20)24(30)15-17(32)16-25-27-21(12-14-31(25)2)19-8-4-6-10-23(19)29-27/h3-10,24-25,28-29H,11-16H2,1-2H3
• InChIKey: STCPBUYCVAARLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis({2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl})propan-2-one
• IUPAC Traditional name: 1,3-bis({2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl})propan-2-one

Database IDs

• PubChem SID: 164271289
• PubChem CID: 16405978

CALCULATED PROPERTIES

• Acid pKa: 15.887834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2286036
• LogD (pH = 7.4): 3.9524503
• Log P: 4.049086
• Molar Refractivity: 129.5644 cm^3
• Polarizability: 52.215 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds