4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde

C16H12BrNO3S — CID 15286696

IUPAC4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3c(Br)cccc32)cc1
InChIInChI=1S/C16H12BrNO3S/c1-11-5-7-13(8-6-11)22(20,21)18-9-12(10-19)16-14(17)3-2-4-15(16)18/h2-10H,1H3
InChIKeyRJJZDVZSBXBKLY-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.76
Rot. Bonds3

About 4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde

4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde (PubChem CID 15286696) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is 4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
PubChem CID15286696
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3c(Br)cccc32)cc1
InChIInChI=1S/C16H12BrNO3S/c1-11-5-7-13(8-6-11)22(20,21)18-9-12(10-19)16-14(17)3-2-4-15(16)18/h2-10H,1H3
InChIKeyRJJZDVZSBXBKLY-UHFFFAOYSA-N
XLogP3.76
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.76
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 4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The IUPAC name of 4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde (CID 15286696) is 4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde.
What is the SMILES notation for 4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The canonical SMILES for 4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(C=O)c3c(Br)cccc32)cc1.
What is the InChIKey of 4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The InChIKey is RJJZDVZSBXBKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c1-11-5-7-13(8-6-11)22(20,21)18-9-12(10-19)16-14(17)3-2-4-15(16)18/h2-10H,1H3.
What are the key properties of 4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde has a molecular weight of 378.25 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde is sourced from PubChem (CID 15286696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).