3-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol; acetic acid

• ChemBase ID: 189876
• Molecular Formular: C26H26N2O4
• Molecular Mass: 430.49564
• Monoisotopic Mass: 430.18925732
• SMILES: c12[nH]c3c(c1CCNC2c1cc(O)ccc1)cc(OCc1ccccc1)cc3.C(=O)(O)C
• Canonical SMILES: Oc1cccc(c1)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1.CC(=O)O
• InChI: InChI=1S/C24H22N2O2.C2H4O2/c27-18-8-4-7-17(13-18)23-24-20(11-12-25-23)21-14-19(9-10-22(21)26-24)28-15-16-5-2-1-3-6-16;1-2(3)4/h1-10,13-14,23,25-27H,11-12,15H2;1H3,(H,3,4)
• InChIKey: UCVIGJVGXNGCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol; acetic acid
• IUPAC Traditional name: 3-[6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol; acetic acid

Database IDs

• PubChem SID: 164245786
• PubChem CID: 52993667

CALCULATED PROPERTIES

• Acid pKa: 9.409786
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.240691
• LogD (pH = 7.4): 3.965645
• Log P: 4.4480896
• Molar Refractivity: 110.9191 cm^3
• Polarizability: 44.145897 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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