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

• ChemBase ID: 122947
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCCN
• Canonical SMILES: NCCNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C11H13N3O/c12-5-6-13-11(15)10-7-8-3-1-2-4-9(8)14-10/h1-4,7,14H,5-6,12H2,(H,13,15)
• InChIKey: ZDWRNAVXBIRDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217300
• PubChem CID: 5297378

CALCULATED PROPERTIES

• Acid pKa: 12.3696575
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.6723928
• LogD (pH = 7.4): -1.4784259
• Log P: 0.2693415
• Molar Refractivity: 58.9469 cm^3
• Polarizability: 23.593811 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true