1-[4-(4,7-dimethoxy-1H-indole-2-carbonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase ID: 224177
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: c1([nH]c2c(c1)c(ccc2OC)OC)C(=O)N1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C26H28N4O4/c1-33-22-8-9-23(34-2)25-19(22)15-21(28-25)26(32)30-13-11-29(12-14-30)24(31)10-7-17-16-27-20-6-4-3-5-18(17)20/h3-6,8-9,15-16,27-28H,7,10-14H2,1-2H3
• InChIKey: YDUDTROUWDYVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4,7-dimethoxy-1H-indole-2-carbonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4,7-dimethoxy-1H-indole-2-carbonyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one

Database IDs

• PubChem SID: 164280087
• PubChem CID: 51052162

CALCULATED PROPERTIES

• Acid pKa: 11.635688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4263425
• LogD (pH = 7.4): 2.426321
• Log P: 2.4263432
• Molar Refractivity: 129.5509 cm^3
• Polarizability: 51.582146 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds