methyl (3S)-2-[2-({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: 197183
• Molecular Formular: C28H26N2O6
• Molecular Mass: 486.51584
• Monoisotopic Mass: 486.17908656
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2oc(=O)c3c(c2cc1)CCCC3
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1ccc3c(c1)oc(=O)c1c3CCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H26N2O6/c1-34-28(33)24-13-21-18-7-4-5-9-22(18)29-23(21)14-30(24)26(31)15-35-16-10-11-19-17-6-2-3-8-20(17)27(32)36-25(19)12-16/h4-5,7,9-12,24,29H,2-3,6,8,13-15H2,1H3/t24-/m0/s1
• InChIKey: HKEDKSBUCDQCBS-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-[2-({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-({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: 164253093
• PubChem CID: 16398924

CALCULATED PROPERTIES

• Acid pKa: 15.320421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.483396
• LogD (pH = 7.4): 3.483396
• Log P: 3.483396
• Molar Refractivity: 131.2361 cm^3
• Polarizability: 51.939213 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds