2-(2,3-dihydro-1H-indol-1-yl)pyridin-3-amine; sulfuric acid

• ChemBase ID: 120786
• Molecular Formular: C13H15N3O4S
• Molecular Mass: 309.3409
• Monoisotopic Mass: 309.07832698
• SMILES: N1(c2ncccc2N)c2c(CC1)cccc2.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1cccnc1N1CCc2c1cccc2
• InChI: InChI=1S/C13H13N3.H2O4S/c14-11-5-3-8-15-13(11)16-9-7-10-4-1-2-6-12(10)16;1-5(2,3)4/h1-6,8H,7,9,14H2;(H2,1,2,3,4)
• InChIKey: PESJCDNQTAMPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)pyridin-3-amine; sulfuric acid
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)pyridin-3-amine; sulfuric acid
• Synonyms: 2-(indolin-1-yl)pyridin-3-amine sulfate

Database IDs

• PubChem SID: 162215139
• PubChem CID: 56723848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8223176
• LogD (pH = 7.4): 2.2159028
• Log P: 2.2245953
• Molar Refractivity: 65.6075 cm^3
• Polarizability: 24.185413 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4