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

• ChemBase ID: 196584
• Molecular Formular: C31H34N2O6
• Molecular Mass: 530.61146
• Monoisotopic Mass: 530.24168682
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C31H34N2O6/c1-4-5-6-7-10-22-19(2)21-14-13-20(15-28(21)39-30(22)35)38-18-29(34)33-17-26-24(16-27(33)31(36)37-3)23-11-8-9-12-25(23)32-26/h8-9,11-15,27,32H,4-7,10,16-18H2,1-3H3/t27-/m0/s1
• InChIKey: IAINGPUYDHOBFQ-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252494
• PubChem CID: 16398813

CALCULATED PROPERTIES

• Acid pKa: 15.320421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.280828
• LogD (pH = 7.4): 5.280828
• Log P: 5.280828
• Molar Refractivity: 146.8413 cm^3
• Polarizability: 58.18862 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds