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

• ChemBase ID: 31810
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: N1(C(=O)c2cnccc2)c2cc(N)ccc2CC1
• Canonical SMILES: Nc1ccc2c(c1)N(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C14H13N3O/c15-12-4-3-10-5-7-17(13(10)8-12)14(18)11-2-1-6-16-9-11/h1-4,6,8-9H,5,7,15H2
• InChIKey: NSENSEDNDCLNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-carbonyl)-2,3-dihydro-1H-indol-6-amine
• IUPAC Traditional name: 1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-amine
• Synonyms: (6-Amino-2,3-dihydro-indol-1-yl)-pyridin-3-yl-methanone; 1-(Pyridin-3-ylcarbonyl)indolin-6-amine; 6-Amino-1-(pyridin-3-ylcarbonyl)indoline; (6-aminoindolin-1-yl)(pyridin-3-yl)methanone

Database IDs

• MDL Number: MFCD09261846
• PubChem SID: 160995117
• PubChem CID: 16642570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91231495
• LogD (pH = 7.4): 0.9223577
• Log P: 0.92248684
• Molar Refractivity: 70.5605 cm^3
• Polarizability: 26.12862 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false