4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]morpholine; acetic acid

• ChemBase ID: 187666
• Molecular Formular: C26H33N3O5
• Molecular Mass: 467.55732
• Monoisotopic Mass: 467.24202117
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2CCOCC2)c(cc1)OC)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CN1CCOCC1)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C24H29N3O3.C2H4O2/c1-28-18-4-5-21-20(14-18)19-7-8-25-23(24(19)26-21)16-3-6-22(29-2)17(13-16)15-27-9-11-30-12-10-27;1-2(3)4/h3-6,13-14,23,25-26H,7-12,15H2,1-2H3;1H3,(H,3,4)
• InChIKey: INOXIDSLZSFLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]morpholine; acetic acid
• IUPAC Traditional name: 4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]morpholine; acetic acid

Database IDs

• PubChem SID: 164243576
• PubChem CID: 52993534

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6787683
• LogD (pH = 7.4): 1.8220037
• Log P: 2.7820404
• Molar Refractivity: 118.406 cm^3
• Polarizability: 47.1082 Å^3
• Polar Surface Area: 58.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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