4,7-dimethoxy-2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole

• ChemBase ID: 221098
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1[nH]c3c(c1)c(ccc3OC)OC)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1[nH]c2c(c1)c(OC)ccc2OC
• InChI: InChI=1S/C23H23N3O4/c1-28-13-4-5-17-14(10-13)16-12-26(9-8-18(16)24-17)23(27)19-11-15-20(29-2)6-7-21(30-3)22(15)25-19/h4-7,10-11,24-25H,8-9,12H2,1-3H3
• InChIKey: SRCVLKHAPYPHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole
• IUPAC Traditional name: 4,7-dimethoxy-2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-indole

Database IDs

• PubChem SID: 164277008
• PubChem CID: 42507223

CALCULATED PROPERTIES

• Acid pKa: 11.631094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3714104
• LogD (pH = 7.4): 2.3713884
• Log P: 2.3714108
• Molar Refractivity: 114.28 cm^3
• Polarizability: 45.522858 Å^3
• Polar Surface Area: 79.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds