1-methanesulfonyl-2,3-dihydro-1H-indol-6-amine

• ChemBase ID: 31811
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(N1c2cc(N)ccc2CC1)C
• Canonical SMILES: Nc1ccc2c(c1)N(CC2)S(=O)(=O)C
• InChI: InChI=1S/C9H12N2O2S/c1-14(12,13)11-5-4-7-2-3-8(10)6-9(7)11/h2-3,6H,4-5,10H2,1H3
• InChIKey: WYMVKGHSXNNMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-2,3-dihydro-1H-indol-6-amine
• IUPAC Traditional name: 1-methanesulfonyl-2,3-dihydroindol-6-amine
• Synonyms: 1-Methanesulfonyl-2,3-dihydro-1H-indol-6-ylamine; 1-(methylsulfonyl)indolin-6-amine; 1-(Methylsulphonyl)indolin-6-amine; 6-Amino-1-(methylsulphonyl)indoline

Database IDs

• MDL Number: MFCD09261848
• PubChem SID: 160995118
• PubChem CID: 16642572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23799959
• LogD (pH = 7.4): -0.21922119
• Log P: -0.21897638
• Molar Refractivity: 55.6479 cm^3
• Polarizability: 21.588545 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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