N-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 220793
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)N1CCN(CC1)CCO)C2
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H27N5O3/c26-12-11-23-7-9-24(10-8-23)19(27)13-21-20(28)25-6-5-16-15-3-1-2-4-17(15)22-18(16)14-25/h1-4,22,26H,5-14H2,(H,21,28)
• InChIKey: CFRKWIVXYMRMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276703
• PubChem CID: 29147021

CALCULATED PROPERTIES

• Acid pKa: 14.795642
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9940846
• LogD (pH = 7.4): -0.7406597
• Log P: -0.63427055
• Molar Refractivity: 106.7615 cm^3
• Polarizability: 41.866158 Å^3
• Polar Surface Area: 91.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds