N-{4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]phenyl}acetamide

• ChemBase ID: 187951
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc(NC(=O)C)cc1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)NC(=O)C)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C28H29N3O4/c1-17(32)30-20-5-7-21(8-6-20)35-16-19-14-18(4-11-26(19)34-3)27-28-23(12-13-29-27)24-15-22(33-2)9-10-25(24)31-28/h4-11,14-15,27,29,31H,12-13,16H2,1-3H3,(H,30,32)
• InChIKey: YUPHNNPKMUNCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methoxy]phenyl}acetamide

Database IDs

• PubChem SID: 164243861
• PubChem CID: 3731906

CALCULATED PROPERTIES

• Acid pKa: 14.951944
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2252264
• LogD (pH = 7.4): 2.947671
• Log P: 3.863656
• Molar Refractivity: 136.7276 cm^3
• Polarizability: 53.39091 Å^3
• Polar Surface Area: 84.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds