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

• ChemBase ID: 192620
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c1(c[nH]c2c1cccc2)CN1CCN(Cc2ccc(cc2)OCC)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCOc1ccc(cc1)CN1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N3O.C2H2O4/c1-2-26-20-9-7-18(8-10-20)16-24-11-13-25(14-12-24)17-19-15-23-22-6-4-3-5-21(19)22;3-1(4)2(5)6/h3-10,15,23H,2,11-14,16-17H2,1H3;(H,3,4)(H,5,6)
• InChIKey: AHORTLWDDFKGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248530
• PubChem CID: 24761111

CALCULATED PROPERTIES

• Acid pKa: 15.973106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8698295
• LogD (pH = 7.4): 2.6130853
• Log P: 3.784134
• Molar Refractivity: 107.5617 cm^3
• Polarizability: 42.950733 Å^3
• Polar Surface Area: 31.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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