1-(4-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase ID: 187739
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(cc1)C)cccc3.C(=O)(O)C
• Canonical SMILES: Cc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C18H18N2.C2H4O2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18;1-2(3)4/h2-9,17,19-20H,10-11H2,1H3;1H3,(H,3,4)
• InChIKey: IHZXDFIQZVISME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243649
• PubChem CID: 52993542

CALCULATED PROPERTIES

• Acid pKa: 16.279621
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.124688
• LogD (pH = 7.4): 2.8147936
• Log P: 3.8879077
• Molar Refractivity: 82.9036 cm^3
• Polarizability: 33.272495 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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