ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate

C25H23BrN2O5S — CID 139561461

IUPACethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
InChIInChI=1S/C25H23BrN2O5S/c1-3-32-24(29)14-18-6-4-5-7-23(18)33-16-19-15-22(26)21-12-13-28(25(21)27-19)34(30,31)20-10-8-17(2)9-11-20/h4-13,15H,3,14,16H2,1-2H3
InChIKeyZMCQLTPKVJVNTD-UHFFFAOYSA-N
MW543.44 g/mol
LogP5.03
Rot. Bonds8

About ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate (PubChem CID 139561461) has the molecular formula C25H23BrN2O5S and a molecular weight of 543.44 g/mol. Its IUPAC name is ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate
PubChem CID139561461
Molecular FormulaC25H23BrN2O5S
Molecular Weight543.44 g/mol
Exact Mass542.05
IUPAC Nameethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
InChIInChI=1S/C25H23BrN2O5S/c1-3-32-24(29)14-18-6-4-5-7-23(18)33-16-19-15-22(26)21-12-13-28(25(21)27-19)34(30,31)20-10-8-17(2)9-11-20/h4-13,15H,3,14,16H2,1-2H3
InChIKeyZMCQLTPKVJVNTD-UHFFFAOYSA-N
XLogP5.03
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate (CID 139561461) is ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1.
What is the InChIKey of ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate?
The InChIKey is ZMCQLTPKVJVNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O5S/c1-3-32-24(29)14-18-6-4-5-7-23(18)33-16-19-15-22(26)21-12-13-28(25(21)27-19)34(30,31)20-10-8-17(2)9-11-20/h4-13,15H,3,14,16H2,1-2H3.
What are the key properties of ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate has a molecular weight of 543.44 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).