1-(furan-3-carbonyl)-2,3-dihydro-1H-indol-5-amine

• ChemBase ID: 267398
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: N1(C(=O)c2cocc2)c2c(CC1)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)CCN2C(=O)c1cocc1
• InChI: InChI=1S/C13H12N2O2/c14-11-1-2-12-9(7-11)3-5-15(12)13(16)10-4-6-17-8-10/h1-2,4,6-8H,3,5,14H2
• InChIKey: HTTWPHVXNOQCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-2,3-dihydro-1H-indol-5-amine
• IUPAC Traditional name: 1-(furan-3-carbonyl)-2,3-dihydroindol-5-amine
• Synonyms: 1-[(furan-3-yl)carbonyl]-2,3-dihydro-1H-indol-5-amine

Database IDs

• MDL Number: MFCD11137558
• PubChem SID: 164323308
• PubChem CID: 28418572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2756528
• LogD (pH = 7.4): 1.2803446
• Log P: 1.2804048
• Molar Refractivity: 65.2308 cm^3
• Polarizability: 23.901617 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.58

Product Information

• Purity: 95%