propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate

C18H17BrN2O5S — CID 163387167

IUPACpropyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCCOC(=O)c1cc2c(Br)c[nH]c(=O)c2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17BrN2O5S/c1-3-8-26-18(23)15-9-13-14(19)10-20-17(22)16(13)21(15)27(24,25)12-6-4-11(2)5-7-12/h4-7,9-10H,3,8H2,1-2H3,(H,20,22)
InChIKeySVZIPWGZMFUCTN-UHFFFAOYSA-N
MW453.31 g/mol
LogP3.20
Rot. Bonds5

About propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate

propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate (PubChem CID 163387167) has the molecular formula C18H17BrN2O5S and a molecular weight of 453.31 g/mol. Its IUPAC name is propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate
PubChem CID163387167
Molecular FormulaC18H17BrN2O5S
Molecular Weight453.31 g/mol
Exact Mass452.00
IUPAC Namepropyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCCOC(=O)c1cc2c(Br)c[nH]c(=O)c2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17BrN2O5S/c1-3-8-26-18(23)15-9-13-14(19)10-20-17(22)16(13)21(15)27(24,25)12-6-4-11(2)5-7-12/h4-7,9-10H,3,8H2,1-2H3,(H,20,22)
InChIKeySVZIPWGZMFUCTN-UHFFFAOYSA-N
XLogP3.20
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 4-(hydroxymethyl)-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate
CID 164851424
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 155367747
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
ethyl 1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-5,6-dihydroindole-2-carboxylate
CID 90391857
methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
CID 150155715
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521

Frequently Asked Questions

What is the IUPAC name of propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate (CID 163387167) is propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate is CCCOC(=O)c1cc2c(Br)c[nH]c(=O)c2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is SVZIPWGZMFUCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5S/c1-3-8-26-18(23)15-9-13-14(19)10-20-17(22)16(13)21(15)27(24,25)12-6-4-11(2)5-7-12/h4-7,9-10H,3,8H2,1-2H3,(H,20,22).
What are the key properties of propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate?
propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 453.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 163387167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).