1-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 191406
• Molecular Formular: C27H32N4O
• Molecular Mass: 428.56918
• Monoisotopic Mass: 428.25761166
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)C(=O)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H32N4O/c1-21-9-10-25-23(18-21)24-19-31(13-11-26(24)28-25)27(32)20-30-16-14-29(15-17-30)12-5-8-22-6-3-2-4-7-22/h2-10,18,28H,11-17,19-20H2,1H3/b8-5+
• InChIKey: TWCPKACPCNADSJ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethanone

Database IDs

• PubChem SID: 164247316
• PubChem CID: 1769799

CALCULATED PROPERTIES

• Acid pKa: 15.775931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6910522
• LogD (pH = 7.4): 3.2712622
• Log P: 3.5579152
• Molar Refractivity: 132.7074 cm^3
• Polarizability: 51.70345 Å^3
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds