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

• ChemBase ID: 76991
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: N1(c2c(cc(cc2)N)CC1)C(=O)c1cnccc1
• Canonical SMILES: Nc1ccc2c(c1)CCN2C(=O)c1cccnc1
• InChI: InChI=1S/C14H13N3O/c15-12-3-4-13-10(8-12)5-7-17(13)14(18)11-2-1-6-16-9-11/h1-4,6,8-9H,5,7,15H2
• InChIKey: YEFBINZXOMLZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-carbonyl)-2,3-dihydro-1H-indol-5-amine
• IUPAC Traditional name: 1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-amine
• Synonyms: 1-[(pyridin-3-yl)carbonyl]-2,3-dihydro-1H-indol-5-amine; 1-(Pyridin-3-ylcarbonyl)indolin-5-amine; 5-Amino-1-(pyridin-3-ylcarbonyl)indoline; (5-aminoindolin-1-yl)(pyridin-3-yl)methanone

Database IDs

• MDL Number: MFCD09261832
• PubChem SID: 162041890
• PubChem CID: 16642557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91319674
• LogD (pH = 7.4): 0.922369
• Log P: 0.92248684
• Molar Refractivity: 70.5605 cm^3
• Polarizability: 26.12748 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.303

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%