1-(furan-2-carbonyl)-2,3-dihydro-1H-indol-6-amine

• ChemBase ID: 76988
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: o1cccc1C(=O)N1c2c(ccc(c2)N)CC1
• Canonical SMILES: Nc1ccc2c(c1)N(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C13H12N2O2/c14-10-4-3-9-5-6-15(11(9)8-10)13(16)12-2-1-7-17-12/h1-4,7-8H,5-6,14H2
• InChIKey: CRKLDMOPXVDJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-2,3-dihydro-1H-indol-6-amine
• IUPAC Traditional name: 1-(furan-2-carbonyl)-2,3-dihydroindol-6-amine
• Synonyms: 1-(2-furoyl)indolin-6-amine; 1-(2-Furoyl)indolin-6-amine; 6-Amino-1-(2-furoyl)indoline

Database IDs

• MDL Number: MFCD09261843
• PubChem SID: 162041887
• PubChem CID: 16642567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1950938
• LogD (pH = 7.4): 1.2003386
• Log P: 1.2004058
• Molar Refractivity: 65.1083 cm^3
• Polarizability: 23.90545 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.692

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%