methyl (3S)-2-[2-({2-chloro-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 197993
• Molecular Formular: C28H25ClN2O6
• Molecular Mass: 520.9609
• Monoisotopic Mass: 520.14011421
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2c(c3c(c(=O)o2)CCCC3)cc1Cl
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc3oc(=O)c4c(c3cc1Cl)CCCC4)[nH]c1c2cccc1
• InChI: InChI=1S/C28H25ClN2O6/c1-35-28(34)23-11-18-16-7-4-5-9-21(16)30-22(18)13-31(23)26(32)14-36-25-12-24-19(10-20(25)29)15-6-2-3-8-17(15)27(33)37-24/h4-5,7,9-10,12,23,30H,2-3,6,8,11,13-14H2,1H3/t23-/m0/s1
• InChIKey: QUKNLEDGOVGFSI-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-[2-({2-chloro-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3S)-2-[2-({2-chloro-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164253903
• PubChem CID: 16399082

CALCULATED PROPERTIES

• Acid pKa: 15.32022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.087441
• LogD (pH = 7.4): 4.087441
• Log P: 4.087441
• Molar Refractivity: 136.0409 cm^3
• Polarizability: 53.84154 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds