5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde

C17H15NO4S — CID 14403889

IUPAC5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
SMILESCOc1ccc2c(c1)c(C=O)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H15NO4S/c1-12-3-6-15(7-4-12)23(20,21)18-10-13(11-19)16-9-14(22-2)5-8-17(16)18/h3-11H,1-2H3
InChIKeyXFWIDKRXPJMXOC-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.01
Rot. Bonds4

About 5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde

5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde (PubChem CID 14403889) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
PubChem CID14403889
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
SMILESCOc1ccc2c(c1)c(C=O)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H15NO4S/c1-12-3-6-15(7-4-12)23(20,21)18-10-13(11-19)16-9-14(22-2)5-8-17(16)18/h3-11H,1-2H3
InChIKeyXFWIDKRXPJMXOC-UHFFFAOYSA-N
XLogP3.01
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde (CID 14403889) is 5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The canonical SMILES for 5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde is COc1ccc2c(c1)c(C=O)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The InChIKey is XFWIDKRXPJMXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-12-3-6-15(7-4-12)23(20,21)18-10-13(11-19)16-9-14(22-2)5-8-17(16)18/h3-11H,1-2H3.
What are the key properties of 5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde has a molecular weight of 329.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde is sourced from PubChem (CID 14403889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).