1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(5-methyl-1H-indol-1-yl)propan-1-one

• ChemBase ID: 226502
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCn1c2c(cc1)cc(cc2)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCn1ccc2c1ccc(c2)C
• InChI: InChI=1S/C24H25N3O2/c1-16-3-6-23-17(13-16)7-10-26(23)12-9-24(28)27-11-8-22-20(15-27)19-14-18(29-2)4-5-21(19)25-22/h3-7,10,13-14,25H,8-9,11-12,15H2,1-2H3
• InChIKey: HXNZEVLHQZOZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(5-methyl-1H-indol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(5-methylindol-1-yl)propan-1-one

Database IDs

• PubChem SID: 164282412
• PubChem CID: 71753667

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5612628
• LogD (pH = 7.4): 3.5612628
• Log P: 3.5612628
• Molar Refractivity: 114.9418 cm^3
• Polarizability: 46.199043 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds