7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline

C19H13BrF3N3O2S — CID 142396840

IUPAC7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccc(Br)cc2nc1-c1nc2cc[nH]c2cc1C(F)(F)F
InChIInChI=1S/C19H13BrF3N3O2S/c1-2-29(27,28)16-7-10-3-4-11(20)8-14(10)26-18(16)17-12(19(21,22)23)9-15-13(25-17)5-6-24-15/h3-9,24H,2H2,1H3
InChIKeyJSBZOJTXVUNHBG-UHFFFAOYSA-N
MW484.30 g/mol
LogP5.35
Rot. Bonds3

About 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline

7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline (PubChem CID 142396840) has the molecular formula C19H13BrF3N3O2S and a molecular weight of 484.30 g/mol. Its IUPAC name is 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline.

Molecular Properties

Compound Name7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline
PubChem CID142396840
Molecular FormulaC19H13BrF3N3O2S
Molecular Weight484.30 g/mol
Exact Mass482.99
IUPAC Name7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccc(Br)cc2nc1-c1nc2cc[nH]c2cc1C(F)(F)F
InChIInChI=1S/C19H13BrF3N3O2S/c1-2-29(27,28)16-7-10-3-4-11(20)8-14(10)26-18(16)17-12(19(21,22)23)9-15-13(25-17)5-6-24-15/h3-9,24H,2H2,1H3
InChIKeyJSBZOJTXVUNHBG-UHFFFAOYSA-N
XLogP5.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline
CID 175725848
7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline
CID 142370721
6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine
CID 137378448
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride
CID 107289885
6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole
CID 64724549
propanoate;5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
CID 86639059
2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 129100027
4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
CID 106723263
3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
CID 107286165
4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 117219409
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline?
The IUPAC name of 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline (CID 142396840) is 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline.
What is the SMILES notation for 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline?
The canonical SMILES for 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline is CCS(=O)(=O)c1cc2ccc(Br)cc2nc1-c1nc2cc[nH]c2cc1C(F)(F)F.
What is the InChIKey of 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline?
The InChIKey is JSBZOJTXVUNHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O2S/c1-2-29(27,28)16-7-10-3-4-11(20)8-14(10)26-18(16)17-12(19(21,22)23)9-15-13(25-17)5-6-24-15/h3-9,24H,2H2,1H3.
What are the key properties of 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline?
7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline has a molecular weight of 484.30 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline is sourced from PubChem (CID 142396840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).