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

• ChemBase ID: 186656
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2CCOCC2)c(cc1)OC)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CN1CCOCC1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C23H27N3O2.C2H4O2/c1-27-21-7-6-16(14-17(21)15-26-10-12-28-13-11-26)22-23-19(8-9-24-22)18-4-2-3-5-20(18)25-23;1-2(3)4/h2-7,14,22,24-25H,8-13,15H2,1H3;1H3,(H,3,4)
• InChIKey: YUKCKAKRCXAUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242566
• PubChem CID: 52993472

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5033678
• LogD (pH = 7.4): 1.9992961
• Log P: 2.9397116
• Molar Refractivity: 111.9428 cm^3
• Polarizability: 44.61607 Å^3
• Polar Surface Area: 49.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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