1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentane-1,5-dione

• ChemBase ID: 221861
• Molecular Formular: C29H31N5O3
• Molecular Mass: 497.58814
• Monoisotopic Mass: 497.24268988
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCCC(=O)N1CCN(C(=O)c2[nH]c3c(c2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2)CCCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C29H31N5O3/c35-27(32-14-16-33(17-15-32)29(37)26-18-20-6-1-3-8-23(20)30-26)10-5-11-28(36)34-13-12-25-22(19-34)21-7-2-4-9-24(21)31-25/h1-4,6-9,18,30-31H,5,10-17,19H2
• InChIKey: LSRAKLWMASMTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentane-1,5-dione
• IUPAC Traditional name: 1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-5-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentane-1,5-dione

Database IDs

• PubChem SID: 164277771
• PubChem CID: 29148452

CALCULATED PROPERTIES

• Acid pKa: 12.32629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8282782
• LogD (pH = 7.4): 1.828275
• Log P: 1.8282795
• Molar Refractivity: 142.3216 cm^3
• Polarizability: 56.2298 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds