methyl 3-{2-[2-amino-4-(methoxycarbonyl)phenyl]-1-[6-(methoxycarbonyl)-1H-indol-3-yl]ethyl}-1H-indole-6-carboxylate

• ChemBase ID: 220151
• Molecular Formular: C30H27N3O6
• Molecular Mass: 525.55188
• Monoisotopic Mass: 525.1899856
• SMILES: c1(C(c2c[nH]c3c2ccc(C(=O)OC)c3)Cc2c(cc(C(=O)OC)cc2)N)c[nH]c2c1ccc(C(=O)OC)c2
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)CC(c1c[nH]c2c1ccc(c2)C(=O)OC)c1c[nH]c2c1ccc(c2)C(=O)OC
• InChI: InChI=1S/C30H27N3O6/c1-37-28(34)17-5-4-16(25(31)11-17)10-22(23-14-32-26-12-18(29(35)38-2)6-8-20(23)26)24-15-33-27-13-19(30(36)39-3)7-9-21(24)27/h4-9,11-15,22,32-33H,10,31H2,1-3H3
• InChIKey: JIUUKYYDMFLPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{2-[2-amino-4-(methoxycarbonyl)phenyl]-1-[6-(methoxycarbonyl)-1H-indol-3-yl]ethyl}-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 3-{2-[2-amino-4-(methoxycarbonyl)phenyl]-1-[6-(methoxycarbonyl)-1H-indol-3-yl]ethyl}-1H-indole-6-carboxylate

Database IDs

• PubChem SID: 164276061
• PubChem CID: 17571992

CALCULATED PROPERTIES

• Acid pKa: 14.512492
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.3089314
• LogD (pH = 7.4): 5.309454
• Log P: 5.3094606
• Molar Refractivity: 147.9891 cm^3
• Polarizability: 57.856396 Å^3
• Polar Surface Area: 136.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds