(1H-indol-4-ylmethyl)(thiophen-2-ylmethyl)amine; oxalic acid

• ChemBase ID: 33932
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: c12c([nH]cc1)cccc2CNCc1sccc1.C(=O)(C(=O)O)O
• Canonical SMILES: N(Cc1cccc2c1cc[nH]2)Cc1cccs1.OC(=O)C(=O)O
• InChI: InChI=1S/C14H14N2S.C2H2O4/c1-3-11(13-6-7-16-14(13)5-1)9-15-10-12-4-2-8-17-12;3-1(4)2(5)6/h1-8,15-16H,9-10H2;(H,3,4)(H,5,6)
• InChIKey: PJTILDBVRSEONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-4-ylmethyl)(thiophen-2-ylmethyl)amine; oxalic acid
• IUPAC Traditional name: (1H-indol-4-ylmethyl)(thiophen-2-ylmethyl)amine; oxalic acid
• Synonyms: N-(1H-Indol-4-ylmethyl)-N-(thien-2-ylmethyl)amine oxalate

Database IDs

• MDL Number: MFCD12026964
• PubChem SID: 160997239
• PubChem CID: 46736934

CALCULATED PROPERTIES

• Acid pKa: 16.341257
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.24511391
• LogD (pH = 7.4): 1.7393439
• Log P: 3.2677112
• Molar Refractivity: 71.895 cm^3
• Polarizability: 29.035198 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false