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

• ChemBase ID: 17235
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c12c(n(c(c1CCN)C(=O)O)C)ccc(c2)OC
• Canonical SMILES: NCCc1c(C(=O)O)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C13H16N2O3/c1-15-11-4-3-8(18-2)7-10(11)9(5-6-14)12(15)13(16)17/h3-4,7H,5-6,14H2,1-2H3,(H,16,17)
• InChIKey: QWQHKPKFCGPLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-5-methoxy-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-(2-aminoethyl)-5-methoxy-1-methylindole-2-carboxylic acid
• Synonyms: 3-(2-Amino-ethyl)-5-methoxy-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD07186447
• PubChem SID: 160980542
• PubChem CID: 3159696

CALCULATED PROPERTIES

• Acid pKa: 3.110164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1340243
• LogD (pH = 7.4): -1.1344321
• Log P: -1.1330737
• Molar Refractivity: 68.8665 cm^3
• Polarizability: 27.271036 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false