4-Bromo-1,6-dihydro-6-methyl-1-((4-methylphenyl)sulfonyl)-7H-pyrrolo(2,3-c)pyridin-7-one

HCID 89656304

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Basic information

CAS: 1445993-87-2
Standard SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1
InChIKey: PZEBKVLFDUMYSY-UHFFFAOYSA-N
Molecular formula: C15H13BrN2O3S
Average molar mass: 381.2 g/mol
Monoisotopic mass: 379.98302538

Names & identifiers

Preferred name: 4-Bromo-1,6-dihydro-6-methyl-1-((4-methylphenyl)sulfonyl)-7H-pyrrolo(2,3-c)pyridin-7-one
IUPAC: 4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
English name: 4-bromo-6-methyl-1-tosyl-1H-pyrrolo[2,3-c]pyridin-7(6H)-one
Molecular formula: C15H13BrN2O3S
Molecular weight: 381.24

Names & synonyms

1445993-87-24-Bromo-1,6-dihydro-6-methyl-1-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-c]pyridin-7-one4-Bromo-1,6-dihydro-6-methyl-1-((4-methylphenyl)sulfonyl)-7H-pyrrolo(2,3-c)pyridin-7-oneRefChem:2904344-Bromo-6-methyl-1-(4-methylbenzenesulfonyl)-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one4-bromo-6-methyl-1-tosyl-1H-pyrrolo[2,3-c]pyridin-7(6H)-oneMFCD304716327H-Pyrrolo[2,3-c]pyridin-7-one, 4-bromo-1,6-dihydro-6-methyl-1-[(4-methylphenyl)sulfonyl]-4-bromo-6-methyl-1-tosyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one4-bromo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-oneSCHEMBL15772281PZEBKVLFDUMYSY-UHFFFAOYSA-N

Show more names

4-Bromo-6-methyl-1-tosyl-6-azaindole-7(6H)-one4-bromo-6-methyl-1-tosyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-on4-bromo-6-methyl-1-[(4-methylphenyl)sulfonyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one4-bromo-6-methyl-1-(4-methylbenzenesulfonyl)-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one - [B82952]

DTXSID701124349AKOS030628585CS-W000118SB18302AS-53100SY099649DB-205942P16075

Database identifiers

CAS: 1445993-87-2
PubChem CID: 89656304
DTXSID: DTXSID701124349

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 67.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 22
Formal charge: 0
Complexity: 590

Physicochemical properties

Boiling point: 564.2 · 564.2±60.0 °C(Predicted)
Density: 1.59 · 1.59±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: -4.4 · -4.40±0.40(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C15H13BrN2O3S/c1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18/h3-9H,1-2H3
InChIKey: PZEBKVLFDUMYSY-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C=C(Br)C2C=CN(S(C3=CC=C(C)C=C3)(=O)=O)C1=2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501