4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

C24H18BrF3N4O3S — CID 58933363

IUPAC4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc2c(c1)c(-c1cc3c(Br)ncnc3n1S(=O)(=O)c1ccc(C)cc1)cn2CC(F)(F)F
InChIInChI=1S/C24H18BrF3N4O3S/c1-14-3-6-16(7-4-14)36(33,34)32-21(10-18-22(25)29-13-30-23(18)32)19-11-31(12-24(26,27)28)20-8-5-15(35-2)9-17(19)20/h3-11,13H,12H2,1-2H3
InChIKeyLVLGVCFYZYLOAG-UHFFFAOYSA-N
MW579.40 g/mol
LogP5.93
Rot. Bonds5

About 4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 58933363) has the molecular formula C24H18BrF3N4O3S and a molecular weight of 579.40 g/mol. Its IUPAC name is 4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
PubChem CID58933363
Molecular FormulaC24H18BrF3N4O3S
Molecular Weight579.40 g/mol
Exact Mass578.02
IUPAC Name4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc2c(c1)c(-c1cc3c(Br)ncnc3n1S(=O)(=O)c1ccc(C)cc1)cn2CC(F)(F)F
InChIInChI=1S/C24H18BrF3N4O3S/c1-14-3-6-16(7-4-14)36(33,34)32-21(10-18-22(25)29-13-30-23(18)32)19-11-31(12-24(26,27)28)20-8-5-15(35-2)9-17(19)20/h3-11,13H,12H2,1-2H3
InChIKeyLVLGVCFYZYLOAG-UHFFFAOYSA-N
XLogP5.93
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.40
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 58933363) is 4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is COc1ccc2c(c1)c(-c1cc3c(Br)ncnc3n1S(=O)(=O)c1ccc(C)cc1)cn2CC(F)(F)F.
What is the InChIKey of 4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The InChIKey is LVLGVCFYZYLOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF3N4O3S/c1-14-3-6-16(7-4-14)36(33,34)32-21(10-18-22(25)29-13-30-23(18)32)19-11-31(12-24(26,27)28)20-8-5-15(35-2)9-17(19)20/h3-11,13H,12H2,1-2H3.
What are the key properties of 4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 579.40 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58933363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).