3-(morpholin-4-ylmethyl)-1H-indole-5-carboxylic acid

• ChemBase ID: 119885
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(c2cc(C(=O)O)ccc2[nH]c1)CN1CCOCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(CN1CCOCC1)c[nH]2
• InChI: InChI=1S/C14H16N2O3/c17-14(18)10-1-2-13-12(7-10)11(8-15-13)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18)
• InChIKey: KQFPTNNNOYIGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)-1H-indole-5-carboxylic acid
• Synonyms: 3-(morpholinomethyl)-1H-indole-5-carboxylic acid

Database IDs

• PubChem SID: 162108018
• PubChem CID: 28284209

CALCULATED PROPERTIES

• Acid pKa: 3.6931443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1933587
• LogD (pH = 7.4): -1.4682316
• Log P: -1.201732
• Molar Refractivity: 72.0179 cm^3
• Polarizability: 28.547606 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true