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

• ChemBase ID: 76990
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: s1cccc1C(=O)N1c2c(ccc(c2)N)CC1
• Canonical SMILES: Nc1ccc2c(c1)N(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C13H12N2OS/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: ZVMOKAHTZAFWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)-2,3-dihydro-1H-indol-6-amine
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-amine
• Synonyms: 1-(2-thienylcarbonyl)indolin-6-amine; 1-(Thien-2-ylcarbonyl)indolin-6-amine; 6-Amino-1-(thien-2-ylcarbonyl)indoline

Database IDs

• MDL Number: MFCD09261844
• PubChem SID: 162041889
• PubChem CID: 16642568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0467212
• LogD (pH = 7.4): 2.0529604
• Log P: 2.0530405
• Molar Refractivity: 69.6073 cm^3
• Polarizability: 25.700401 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.507

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%