1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde

C16H13NO4S — CID 86618256

IUPAC1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde
SMILESCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1C=O
InChIInChI=1S/C16H13NO4S/c1-21-16-8-7-15-13(14(16)11-18)9-10-17(15)22(19,20)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyCJUUOTIWAASJHB-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.70
Rot. Bonds4

About 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde

1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde (PubChem CID 86618256) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde
PubChem CID86618256
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde
SMILESCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1C=O
InChIInChI=1S/C16H13NO4S/c1-21-16-8-7-15-13(14(16)11-18)9-10-17(15)22(19,20)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyCJUUOTIWAASJHB-UHFFFAOYSA-N
XLogP2.70
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.70
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 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde (CID 86618256) is 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde is COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1C=O.
What is the InChIKey of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde?
The InChIKey is CJUUOTIWAASJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-21-16-8-7-15-13(14(16)11-18)9-10-17(15)22(19,20)12-5-3-2-4-6-12/h2-11H,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde?
1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde has a molecular weight of 315.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde is sourced from PubChem (CID 86618256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).