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

• ChemBase ID: 197031
• Molecular Formular: C27H23ClN2O6
• Molecular Mass: 506.93432
• Monoisotopic Mass: 506.12446415
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2c(c3c(c(=O)o2)CCC3)cc1Cl
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc3oc(=O)c4c(c3cc1Cl)CCC4)[nH]c1c2cccc1
• InChI: InChI=1S/C27H23ClN2O6/c1-34-27(33)22-10-17-15-5-2-3-8-20(15)29-21(17)12-30(22)25(31)13-35-24-11-23-18(9-19(24)28)14-6-4-7-16(14)26(32)36-23/h2-3,5,8-9,11,22,29H,4,6-7,10,12-13H2,1H3/t22-/m0/s1
• InChIKey: IUPDOQRNKSRGOL-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252941
• PubChem CID: 16398895

CALCULATED PROPERTIES

• Acid pKa: 15.32022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.642872
• LogD (pH = 7.4): 3.642872
• Log P: 3.642872
• Molar Refractivity: 131.4399 cm^3
• Polarizability: 52.004936 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