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

• ChemBase ID: 196689
• Molecular Formular: C29H28N2O6
• Molecular Mass: 500.54242
• Monoisotopic Mass: 500.19473663
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c2c3c(c(=O)oc2cc(c1)C)CCCC3
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc(C)cc3c1c1CCCCc1c(=O)o3)[nH]c1c2cccc1
• InChI: InChI=1S/C29H28N2O6/c1-16-11-24(27-18-8-3-4-9-19(18)28(33)37-25(27)12-16)36-15-26(32)31-14-22-20(13-23(31)29(34)35-2)17-7-5-6-10-21(17)30-22/h5-7,10-12,23,30H,3-4,8-9,13-15H2,1-2H3/t23-/m0/s1
• InChIKey: OUBWPPQDIFMJOE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252599
• PubChem CID: 16398837

CALCULATED PROPERTIES

• Acid pKa: 15.320338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9968176
• LogD (pH = 7.4): 3.9968176
• Log P: 3.9968176
• Molar Refractivity: 136.2773 cm^3
• Polarizability: 53.704803 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