(3S)-1-[4-(methoxycarbonyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

• ChemBase ID: 196411
• Molecular Formular: C22H22N2O6
• Molecular Mass: 410.41988
• Monoisotopic Mass: 410.14778643
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1ccc(C(=O)OC)cc1)C(=O)O.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COC(=O)c1ccc(cc1)C1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H18N2O4.C2H4O2/c1-26-20(25)12-8-6-11(7-9-12)17-18-14(10-16(22-17)19(23)24)13-4-2-3-5-15(13)21-18;1-2(3)4/h2-9,16-17,21-22H,10H2,1H3,(H,23,24);1H3,(H,3,4)/t16-,17?;/m0./s1
• InChIKey: GKEISTMHVCINPJ-KHTASDDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[4-(methoxycarbonyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• IUPAC Traditional name: (3S)-1-[4-(methoxycarbonyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

Database IDs

• PubChem SID: 164252321
• PubChem CID: 52993830

CALCULATED PROPERTIES

• Acid pKa: 1.4363561
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6014695
• LogD (pH = 7.4): 0.53728616
• Log P: 0.6020151
• Molar Refractivity: 95.7176 cm^3
• Polarizability: 38.203995 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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