N-(2-aminoethyl)-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 119964
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCN
• Canonical SMILES: NCCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C12H15N3O/c1-15-10-5-3-2-4-9(10)8-11(15)12(16)14-7-6-13/h2-5,8H,6-7,13H2,1H3,(H,14,16)
• InChIKey: BVGKGZCOQLCCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)-1-methylindole-2-carboxamide
• Synonyms: N-(2-aminoethyl)-1-methyl-1H-indole-2-carboxamide

Database IDs

• PubChem SID: 162108159
• PubChem CID: 39732565

CALCULATED PROPERTIES

• Acid pKa: 15.898819
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4487169
• LogD (pH = 7.4): -1.2547456
• Log P: 0.49301755
• Molar Refractivity: 63.8436 cm^3
• Polarizability: 25.356382 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true