3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 180457
• Molecular Formular: C12H13FN2O3
• Molecular Mass: 252.2416232
• Monoisotopic Mass: 252.09102051
• SMILES: [nH]1c(c(c2cc(c(cc12)F)OC)CCN)C(=O)O
• Canonical SMILES: NCCc1c([nH]c2c1cc(OC)c(c2)F)C(=O)O
• InChI: InChI=1S/C12H13FN2O3/c1-18-10-4-7-6(2-3-14)11(12(16)17)15-9(7)5-8(10)13/h4-5,15H,2-3,14H2,1H3,(H,16,17)
• InChIKey: XHTZEUPTLJWOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-indole-2-carboxylic acid
• Synonyms: 1H-Indole-2-carboxylic acid, 3-(2-aminoethyl)-6-fluoro-5-methoxy-

Database IDs

• CAS Number: 962106-04-1
• PubChem SID: 164236367
• PubChem CID: 616432

CALCULATED PROPERTIES

• Acid pKa: 3.3242803
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2159141
• LogD (pH = 7.4): -1.2153698
• Log P: -1.2143058
• Molar Refractivity: 64.1862 cm^3
• Polarizability: 25.201889 Å^3
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true