methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate

C17H14BrNO4S — CID 150155715

IUPACmethyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
SMILESCOC(=O)c1cccc2cc(Br)n(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C17H14BrNO4S/c1-11-6-8-13(9-7-11)24(21,22)19-15(18)10-12-4-3-5-14(16(12)19)17(20)23-2/h3-10H,1-2H3
InChIKeyFGEOFHAJFXKAAW-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.74
Rot. Bonds3

About methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate

methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate (PubChem CID 150155715) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
PubChem CID150155715
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC Namemethyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
SMILESCOC(=O)c1cccc2cc(Br)n(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C17H14BrNO4S/c1-11-6-8-13(9-7-11)24(21,22)19-15(18)10-12-4-3-5-14(16(12)19)17(20)23-2/h3-10H,1-2H3
InChIKeyFGEOFHAJFXKAAW-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

methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
methyl 3-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169373285
methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
CID 135033651
methyl 1,4-dimethyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 135033650
methyl (4E)-4-[(3-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonyl-5,6-dihydrocyclopenta[b]pyrrole-2-carboxylate
CID 66873736
methyl 1-[(4-methylphenyl)sulfonylamino]naphthalene-2-carboxylate
CID 169372846
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate
CID 177398175
methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate
CID 56935184
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 155367747

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate?
The IUPAC name of methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate (CID 150155715) is methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate.
What is the SMILES notation for methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate?
The canonical SMILES for methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate is COC(=O)c1cccc2cc(Br)n(S(=O)(=O)c3ccc(C)cc3)c12.
What is the InChIKey of methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate?
The InChIKey is FGEOFHAJFXKAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c1-11-6-8-13(9-7-11)24(21,22)19-15(18)10-12-4-3-5-14(16(12)19)17(20)23-2/h3-10H,1-2H3.
What are the key properties of methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate?
methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-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 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate is sourced from PubChem (CID 150155715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).