ethyl 5-methoxy-3-(2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetamido)-1H-indole-2-carboxylate

• ChemBase ID: 190230
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)CN1Cc2c([nH]c3c2cccc3)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c(C1)c1ccccc1[nH]3)cc(cc2)OC
• InChI: InChI=1S/C25H26N4O4/c1-3-33-25(31)24-23(17-12-15(32-2)8-9-20(17)27-24)28-22(30)14-29-11-10-21-18(13-29)16-6-4-5-7-19(16)26-21/h4-9,12,26-27H,3,10-11,13-14H2,1-2H3,(H,28,30)
• InChIKey: JHBXZELQSVQKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methoxy-3-(2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetamido)-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-methoxy-3-(2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetamido)-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164246140
• PubChem CID: 1426724

CALCULATED PROPERTIES

• Acid pKa: 10.813525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6643682
• LogD (pH = 7.4): 3.4948144
• Log P: 3.5282547
• Molar Refractivity: 127.5477 cm^3
• Polarizability: 50.247284 Å^3
• Polar Surface Area: 99.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds