N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase ID: 153748
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C\c1cc3c([nH]1)CCCC3)/C(=O)N2
• Canonical SMILES: O=C1Nc2c(/C/1=C\c1cc3c([nH]1)CCCC3)cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)
• InChIKey: LOGJQOUIVKBFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
• Synonyms: 2,3-Dihydro-N,N-dimethyl-2-oxo-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylene]-1H-indole-5-sulfonamide; SU 6656

Database IDs

• CAS Number: 330161-87-0
• MDL Number: MFCD10565928
• PubChem SID: 162247887; 24278818
• PubChem CID: 5353978

CALCULATED PROPERTIES

• Acid pKa: 10.718621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5348437
• LogD (pH = 7.4): 2.534648
• Log P: 2.534846
• Molar Refractivity: 103.8326 cm^3
• Polarizability: 38.96384 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble12 mg/mL (orange solution)
• Apperance: orange-brown powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... SRC(6714)

Product Information

• Purity: ≥98% (HPLC)
• Cation Traces: Fe: ≤10 ppm; NH4+:, passes test; Pb: ≤3 ppm; Se: ≤5 ppm
• Antion Traces: sulfate (SO42-): passes test
• Empirical Formula (Hill Notation): C19H21N3O3S

DETAILS

Sigma Aldrich - S9692

Biochem/physiol Actions
SU 6656 is a selective Src family kinase inhibitor.