1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid

C21H13BrClNO4S — CID 146604341

IUPAC1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccccc3)n(S(=O)(=O)c3cc(Cl)cc(Br)c3)c2c1
InChIInChI=1S/C21H13BrClNO4S/c22-16-10-17(23)12-18(11-16)29(27,28)24-19(13-4-2-1-3-5-13)8-14-6-7-15(21(25)26)9-20(14)24/h1-12H,(H,25,26)
InChIKeyNERITPPYQQBGDK-UHFFFAOYSA-N
MW490.76 g/mol
LogP5.66
Rot. Bonds4

About 1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid

1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid (PubChem CID 146604341) has the molecular formula C21H13BrClNO4S and a molecular weight of 490.76 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid
PubChem CID146604341
Molecular FormulaC21H13BrClNO4S
Molecular Weight490.76 g/mol
Exact Mass488.94
IUPAC Name1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2cc(-c3ccccc3)n(S(=O)(=O)c3cc(Cl)cc(Br)c3)c2c1
InChIInChI=1S/C21H13BrClNO4S/c22-16-10-17(23)12-18(11-16)29(27,28)24-19(13-4-2-1-3-5-13)8-14-6-7-15(21(25)26)9-20(14)24/h1-12H,(H,25,26)
InChIKeyNERITPPYQQBGDK-UHFFFAOYSA-N
XLogP5.66
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid (CID 146604341) is 1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid is O=C(O)c1ccc2cc(-c3ccccc3)n(S(=O)(=O)c3cc(Cl)cc(Br)c3)c2c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid?
The InChIKey is NERITPPYQQBGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClNO4S/c22-16-10-17(23)12-18(11-16)29(27,28)24-19(13-4-2-1-3-5-13)8-14-6-7-15(21(25)26)9-20(14)24/h1-12H,(H,25,26).
What are the key properties of 1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid?
1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid has a molecular weight of 490.76 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)sulfonyl-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 146604341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).