methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate

C17H14BrNO4S — CID 139561572

IUPACmethyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H14BrNO4S/c1-11-3-5-14(6-4-11)24(21,22)19-8-7-12-9-13(17(20)23-2)10-15(18)16(12)19/h3-10H,1-2H3
InChIKeyKNKBSICHLJNYTG-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.74
Rot. Bonds3

About methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate

methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate (PubChem CID 139561572) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
PubChem CID139561572
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC Namemethyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H14BrNO4S/c1-11-3-5-14(6-4-11)24(21,22)19-8-7-12-9-13(17(20)23-2)10-15(18)16(12)19/h3-10H,1-2H3
InChIKeyKNKBSICHLJNYTG-UHFFFAOYSA-N
XLogP3.74
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate
CID 139561989
methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 155367747
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
CID 150155715
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole;5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 158503491
2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate
CID 162025946
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
1-[1-(4-methylphenyl)sulfonylindol-6-yl]ethanone
CID 12925074
methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
CID 54058252
N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-5-carboxamide
CID 175152929
methyl 4-[(E)-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]ethenyl]benzoate
CID 102230040

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate?
The IUPAC name of methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate (CID 139561572) is methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate is COC(=O)c1cc(Br)c2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate?
The InChIKey is KNKBSICHLJNYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c1-11-3-5-14(6-4-11)24(21,22)19-8-7-12-9-13(17(20)23-2)10-15(18)16(12)19/h3-10H,1-2H3.
What are the key properties of methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate?
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate has a molecular weight of 408.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate is sourced from PubChem (CID 139561572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).