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

• ChemBase ID: 123098
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(c2c(C(=O)O)cccc2[nH]c1)CN1CCOCC1
• Canonical SMILES: OC(=O)c1cccc2c1c(c[nH]2)CN1CCOCC1
• InChI: InChI=1S/C14H16N2O3/c17-14(18)11-2-1-3-12-13(11)10(8-15-12)9-16-4-6-19-7-5-16/h1-3,8,15H,4-7,9H2,(H,17,18)
• InChIKey: PMOBKILZDGEXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217451
• PubChem CID: 28284505

CALCULATED PROPERTIES

• Acid pKa: 3.1576016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2328037
• LogD (pH = 7.4): -1.5994629
• Log P: -1.2298349
• Molar Refractivity: 72.0179 cm^3
• Polarizability: 28.553473 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true