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

• ChemBase ID: 225326
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cn1c2c(cc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-28-16-4-6-22-15(11-16)7-9-25(22)14-23(27)26-10-8-21-19(13-26)18-12-17(29-2)3-5-20(18)24-21/h3-7,9,11-12,24H,8,10,13-14H2,1-2H3
• InChIKey: LENAJXSZXTWGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281236
• PubChem CID: 56763538

CALCULATED PROPERTIES

• Acid pKa: 15.842872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6531575
• LogD (pH = 7.4): 2.6531575
• Log P: 2.6531575
• Molar Refractivity: 111.6644 cm^3
• Polarizability: 45.072395 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds