6-amino-N-ethyl-2,3-dihydro-1H-indole-1-carboxamide

• ChemBase ID: 279056
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1(c2cc(N)ccc2CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1CCc2c1cc(N)cc2
• InChI: InChI=1S/C11H15N3O/c1-2-13-11(15)14-6-5-8-3-4-9(12)7-10(8)14/h3-4,7H,2,5-6,12H2,1H3,(H,13,15)
• InChIKey: KGTBVPUDYLTAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-ethyl-2,3-dihydro-1H-indole-1-carboxamide
• IUPAC Traditional name: 6-amino-N-ethyl-2,3-dihydroindole-1-carboxamide
• Synonyms: 6-amino-N-ethyl-2,3-dihydro-1H-indole-1-carboxamide

Database IDs

• MDL Number: MFCD11106242
• PubChem SID: 164334966
• PubChem CID: 43164814

CALCULATED PROPERTIES

• Acid pKa: 15.63327
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.52316475
• LogD (pH = 7.4): 0.53279907
• Log P: 0.5329233
• Molar Refractivity: 60.3689 cm^3
• Polarizability: 22.275816 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.644

Product Information

• Purity: 95%