5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde

C15H9Br2NO3S — CID 87180207

IUPAC5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2ccccc2Br)c2ccc(Br)cc12
InChIInChI=1S/C15H9Br2NO3S/c16-11-5-6-14-12(7-11)10(9-19)8-18(14)22(20,21)15-4-2-1-3-13(15)17/h1-9H
InChIKeyYWCRKPBBGBDGMO-UHFFFAOYSA-N
MW443.12 g/mol
LogP4.22
Rot. Bonds3

About 5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde

5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde (PubChem CID 87180207) has the molecular formula C15H9Br2NO3S and a molecular weight of 443.12 g/mol. Its IUPAC name is 5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde
PubChem CID87180207
Molecular FormulaC15H9Br2NO3S
Molecular Weight443.12 g/mol
Exact Mass440.87
IUPAC Name5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2ccccc2Br)c2ccc(Br)cc12
InChIInChI=1S/C15H9Br2NO3S/c16-11-5-6-14-12(7-11)10(9-19)8-18(14)22(20,21)15-4-2-1-3-13(15)17/h1-9H
InChIKeyYWCRKPBBGBDGMO-UHFFFAOYSA-N
XLogP4.22
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.12
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde?
The IUPAC name of 5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde (CID 87180207) is 5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde?
The canonical SMILES for 5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde is O=Cc1cn(S(=O)(=O)c2ccccc2Br)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde?
The InChIKey is YWCRKPBBGBDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2NO3S/c16-11-5-6-14-12(7-11)10(9-19)8-18(14)22(20,21)15-4-2-1-3-13(15)17/h1-9H.
What are the key properties of 5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde?
5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde has a molecular weight of 443.12 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-bromophenyl)sulfonylindole-3-carbaldehyde is sourced from PubChem (CID 87180207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).