3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid

C17H12BrNO4S — CID 67043803

IUPAC3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2ccccc2n1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO4S/c18-13-5-8-15(9-6-13)24(22,23)19-14(7-10-17(20)21)11-12-3-1-2-4-16(12)19/h1-11H,(H,20,21)
InChIKeyNQZDLQPZDSOFJT-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.74
Rot. Bonds4

About 3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid

3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid (PubChem CID 67043803) has the molecular formula C17H12BrNO4S and a molecular weight of 406.26 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid
PubChem CID67043803
Molecular FormulaC17H12BrNO4S
Molecular Weight406.26 g/mol
Exact Mass404.97
IUPAC Name3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2ccccc2n1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO4S/c18-13-5-8-15(9-6-13)24(22,23)19-14(7-10-17(20)21)11-12-3-1-2-4-16(12)19/h1-11H,(H,20,21)
InChIKeyNQZDLQPZDSOFJT-UHFFFAOYSA-N
XLogP3.74
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid (CID 67043803) is 3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc2ccccc2n1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid?
The InChIKey is NQZDLQPZDSOFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4S/c18-13-5-8-15(9-6-13)24(22,23)19-14(7-10-17(20)21)11-12-3-1-2-4-16(12)19/h1-11H,(H,20,21).
What are the key properties of 3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid?
3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid has a molecular weight of 406.26 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)sulfonylindol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 67043803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).