3-{[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl}-1H-indole; oxalic acid

• ChemBase ID: 191872
• Molecular Formular: C25H29N3O8
• Molecular Mass: 499.51306
• Monoisotopic Mass: 499.1954649
• SMILES: c1(c[nH]c2c1cccc2)CN1CCN(C(=O)c2cc(c(c(c2)OC)OC)OC)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(cc(c1OC)OC)C(=O)N1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O4.C2H2O4/c1-28-20-12-16(13-21(29-2)22(20)30-3)23(27)26-10-8-25(9-11-26)15-17-14-24-19-7-5-4-6-18(17)19;3-1(4)2(5)6/h4-7,12-14,24H,8-11,15H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: IMBCNWWXYNRBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl}-1H-indole; oxalic acid
• IUPAC Traditional name: 3-{[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl}-1H-indole; oxalic acid

Database IDs

• PubChem SID: 164247782
• PubChem CID: 52993729

CALCULATED PROPERTIES

• Acid pKa: 15.973106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75999767
• LogD (pH = 7.4): 2.253481
• Log P: 2.468579
• Molar Refractivity: 116.0686 cm^3
• Polarizability: 45.513058 Å^3
• Polar Surface Area: 67.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds