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

C16H13NO3S — CID 735817

IUPAC1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C16H13NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-13(11-18)15-4-2-3-5-16(15)17/h2-11H,1H3
InChIKeyOIPHRFQIBIQGJF-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.00
Rot. Bonds3

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

1-(4-methylphenyl)sulfonylindole-3-carbaldehyde (PubChem CID 735817) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
PubChem CID735817
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C16H13NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-13(11-18)15-4-2-3-5-16(15)17/h2-11H,1H3
InChIKeyOIPHRFQIBIQGJF-UHFFFAOYSA-N
XLogP3.00
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.00
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 1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)sulfonylindole-3-carbaldehyde (CID 735817) is 1-(4-methylphenyl)sulfonylindole-3-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)sulfonylindole-3-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(C=O)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The InChIKey is OIPHRFQIBIQGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-13(11-18)15-4-2-3-5-16(15)17/h2-11H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
1-(4-methylphenyl)sulfonylindole-3-carbaldehyde has a molecular weight of 299.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylindole-3-carbaldehyde is sourced from PubChem (CID 735817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).