4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole

C30H24Br2N6O4S — CID 163521834

IUPAC4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(Br)c[nH]c2n1.Cc1noc(C)c1-c1ccc2c(Br)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C18H14BrN3O3S.C12H10BrN3O/c1-11-17(12(2)25-21-11)16-9-8-14-15(19)10-22(18(14)20-16)26(23,24)13-6-4-3-5-7-13;1-6-11(7(2)17-16-6)10-4-3-8-9(13)5-14-12(8)15-10/h3-10H,1-2H3;3-5H,1-2H3,(H,14,15)
InChIKeyDLMQTTYNTFJJCQ-UHFFFAOYSA-N
MW724.43 g/mol
LogP7.90
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole

4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 163521834) has the molecular formula C30H24Br2N6O4S and a molecular weight of 724.43 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID163521834
Molecular FormulaC30H24Br2N6O4S
Molecular Weight724.43 g/mol
Exact Mass721.99
IUPAC Name4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(Br)c[nH]c2n1.Cc1noc(C)c1-c1ccc2c(Br)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C18H14BrN3O3S.C12H10BrN3O/c1-11-17(12(2)25-21-11)16-9-8-14-15(19)10-22(18(14)20-16)26(23,24)13-6-4-3-5-7-13;1-6-11(7(2)17-16-6)10-4-3-8-9(13)5-14-12(8)15-10/h3-10H,1-2H3;3-5H,1-2H3,(H,14,15)
InChIKeyDLMQTTYNTFJJCQ-UHFFFAOYSA-N
XLogP7.90
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.43
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

4-[3-[[1-(Benzenesulfonyl)-4-piperidyl]methyl]-1-methyl-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628320
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 66801019
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide
CID 66801132
2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-(4-methylphenyl)sulfonyl-4-N-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201239
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide
CID 123806771
4-(2,3-difluorophenyl)-5-[5-(1-methylsulfonylpyrrolo[2,3-b]pyridin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 136066512
4-[1-(Benzenesulfonyl)-3-bromo-5-fluoropyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 139331024
4-[1-(Benzenesulfonyl)-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 139331173
(2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-one
CID 139331237
4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 139331560
4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclobutyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 139335767
4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 139335849

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole (CID 163521834) is 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(Br)c[nH]c2n1.Cc1noc(C)c1-c1ccc2c(Br)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is DLMQTTYNTFJJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3S.C12H10BrN3O/c1-11-17(12(2)25-21-11)16-9-8-14-15(19)10-22(18(14)20-16)26(23,24)13-6-4-3-5-7-13;1-6-11(7(2)17-16-6)10-4-3-8-9(13)5-14-12(8)15-10/h3-10H,1-2H3;3-5H,1-2H3,(H,14,15).
What are the key properties of 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole?
4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 724.43 g/mol, XLogP of 7.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 163521834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).