3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 208566
• Molecular Formular: C27H26N2O7
• Molecular Mass: 490.50454
• Monoisotopic Mass: 490.17400118
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NC(C(=O)O)Cc1c4c([nH]c1)ccc(c4)O)C)cc3)CCCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C27H26N2O7/c1-14(35-17-7-8-19-18-4-2-3-5-20(18)27(34)36-24(19)12-17)25(31)29-23(26(32)33)10-15-13-28-22-9-6-16(30)11-21(15)22/h6-9,11-14,23,28,30H,2-5,10H2,1H3,(H,29,31)(H,32,33)
• InChIKey: KNPWQDOOEQHNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164264476
• PubChem CID: 4834511

CALCULATED PROPERTIES

• Acid pKa: 3.414669
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6342188
• LogD (pH = 7.4): 0.30563438
• Log P: 3.7077966
• Molar Refractivity: 129.613 cm^3
• Polarizability: 51.19521 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds