2'-[2-(4-methylpiperazin-1-yl)acetyl]-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 220295
• Molecular Formular: C25H27N5O2
• Molecular Mass: 429.51418
• Monoisotopic Mass: 429.21647513
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN1CCN(CC1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CN1CCN(CC1)CC(=O)N1CCc2c(C31C(=O)Nc1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27N5O2/c1-28-12-14-29(15-13-28)16-22(31)30-11-10-18-17-6-2-4-8-20(17)26-23(18)25(30)19-7-3-5-9-21(19)27-24(25)32/h2-9,26H,10-16H2,1H3,(H,27,32)
• InChIKey: KNXNFZNQVLNUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-[2-(4-methylpiperazin-1-yl)acetyl]-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 2'-[2-(4-methylpiperazin-1-yl)acetyl]-4',9'-dihydro-1H,3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164276205
• PubChem CID: 17229216

CALCULATED PROPERTIES

• Acid pKa: 12.272259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34379622
• LogD (pH = 7.4): 1.3336363
• Log P: 1.7515137
• Molar Refractivity: 125.4521 cm^3
• Polarizability: 48.650208 Å^3
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds