3-(5-methoxy-1H-indol-1-yl)propan-1-amine; oxalic acid

• ChemBase ID: 121304
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCCn1ccc2c1ccc(c2)OC
• InChI: InChI=1S/C12H16N2O.C2H2O4/c1-15-11-3-4-12-10(9-11)5-8-14(12)7-2-6-13;3-1(4)2(5)6/h3-5,8-9H,2,6-7,13H2,1H3;(H,3,4)(H,5,6)
• InChIKey: XCLXEZQQARYBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methoxy-1H-indol-1-yl)propan-1-amine; oxalic acid
• IUPAC Traditional name: 3-(5-methoxyindol-1-yl)propan-1-amine; oxalic acid
• Synonyms: 3-(5-methoxy-1H-indol-1-yl)propan-1-amine oxalate

Database IDs

• PubChem SID: 162215657
• PubChem CID: 71308093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.624914
• LogD (pH = 7.4): -1.2649691
• Log P: 1.4009886
• Molar Refractivity: 61.3196 cm^3
• Polarizability: 25.069921 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2