3-(5-hydroxy-1H-indol-3-yl)-2-[2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 209961
• Molecular Formular: C29H26N2O8
• Molecular Mass: 530.52534
• Monoisotopic Mass: 530.1689158
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C29H26N2O8/c1-14-25(9-7-20-19-6-5-18(37-3)12-22(19)29(36)39-26(14)20)38-15(2)27(33)31-24(28(34)35)10-16-13-30-23-8-4-17(32)11-21(16)23/h4-9,11-13,15,24,30,32H,10H2,1-3H3,(H,31,33)(H,34,35)
• InChIKey: XNBXGCIVUNNXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164265871
• PubChem CID: 4836087

CALCULATED PROPERTIES

• Acid pKa: 3.605214
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.1947927
• LogD (pH = 7.4): 0.7409445
• Log P: 4.085158
• Molar Refractivity: 140.469 cm^3
• Polarizability: 56.23303 Å^3
• Polar Surface Area: 147.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds