(3S)-1-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

• ChemBase ID: 200156
• Molecular Formular: C25H28N2O6
• Molecular Mass: 452.49962
• Monoisotopic Mass: 452.19473663
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1cc(c(OCC(=C)C)cc1)OC)C(=O)O.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1cc(ccc1OCC(=C)C)C1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C23H24N2O4.C2H4O2/c1-13(2)12-29-19-9-8-14(10-20(19)28-3)21-22-16(11-18(25-21)23(26)27)15-6-4-5-7-17(15)24-22;1-2(3)4/h4-10,18,21,24-25H,1,11-12H2,2-3H3,(H,26,27);1H3,(H,3,4)/t18-,21?;/m0./s1
• InChIKey: VHNSEPCJGQCQKW-YKIRIDQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• IUPAC Traditional name: (3S)-1-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

Database IDs

• PubChem SID: 164256066
• PubChem CID: 52993877

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2571836
• LogD (pH = 7.4): 1.1986121
• Log P: 1.2576661
• Molar Refractivity: 110.0634 cm^3
• Polarizability: 44.112522 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.4668542

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Derivatives & analogs of Natural Compounds