2-[4-(1H-indole-6-carbonyl)piperazine-1-carbonyl]-4,7-dimethoxy-1H-indole

• ChemBase ID: 223654
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: c1([nH]c2c(c1)c(ccc2OC)OC)C(=O)N1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2)OC
• InChI: InChI=1S/C24H24N4O4/c1-31-20-5-6-21(32-2)22-17(20)14-19(26-22)24(30)28-11-9-27(10-12-28)23(29)16-4-3-15-7-8-25-18(15)13-16/h3-8,13-14,25-26H,9-12H2,1-2H3
• InChIKey: MENBGPXPBWPWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-indole-6-carbonyl)piperazine-1-carbonyl]-4,7-dimethoxy-1H-indole
• IUPAC Traditional name: 2-[4-(1H-indole-6-carbonyl)piperazine-1-carbonyl]-4,7-dimethoxy-1H-indole

Database IDs

• PubChem SID: 164279564
• PubChem CID: 49652391

CALCULATED PROPERTIES

• Acid pKa: 11.635535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0016084
• LogD (pH = 7.4): 2.001587
• Log P: 2.001609
• Molar Refractivity: 120.8985 cm^3
• Polarizability: 47.681355 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds