1-(2-fluorophenyl)-4-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]piperazine

• ChemBase ID: 189471
• Molecular Formular: C30H33FN4O2
• Molecular Mass: 500.6070232
• Monoisotopic Mass: 500.25875454
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2CCN(c4c(F)cccc4)CC2)c(cc1)OC)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1ccccc1F)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C30H33FN4O2/c1-36-22-8-9-26-24(18-22)23-11-12-32-29(30(23)33-26)20-7-10-28(37-2)21(17-20)19-34-13-15-35(16-14-34)27-6-4-3-5-25(27)31/h3-10,17-18,29,32-33H,11-16,19H2,1-2H3
• InChIKey: WMPSEVNCLVTXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245381
• PubChem CID: 4584711

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7522247
• LogD (pH = 7.4): 3.812171
• Log P: 4.8814826
• Molar Refractivity: 146.0965 cm^3
• Polarizability: 56.79429 Å^3
• Polar Surface Area: 52.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds