N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 220787
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)N1CCN(Cc3ccccc3)CC1)C2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H29N5O2/c31-24(29-14-12-28(13-15-29)17-19-6-2-1-3-7-19)16-26-25(32)30-11-10-21-20-8-4-5-9-22(20)27-23(21)18-30/h1-9,27H,10-18H2,(H,26,32)
• InChIKey: CLVGYEFGQKPNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC Traditional name: N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

Database IDs

• PubChem SID: 164276697
• PubChem CID: 29147019

CALCULATED PROPERTIES

• Acid pKa: 14.852614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19941016
• LogD (pH = 7.4): 1.6122538
• Log P: 1.7803046
• Molar Refractivity: 125.0818 cm^3
• Polarizability: 49.00565 Å^3
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds