1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde

C17H15NO3S — CID 166815364

IUPAC1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde
SMILESCCc1ccc2cc(C=O)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C17H15NO3S/c1-2-13-8-9-14-11-15(12-19)18(17(14)10-13)22(20,21)16-6-4-3-5-7-16/h3-12H,2H2,1H3
InChIKeyOWKIJUIDZVSMPY-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.25
Rot. Bonds4

About 1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde

1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde (PubChem CID 166815364) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde
PubChem CID166815364
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde
SMILESCCc1ccc2cc(C=O)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C17H15NO3S/c1-2-13-8-9-14-11-15(12-19)18(17(14)10-13)22(20,21)16-6-4-3-5-7-16/h3-12H,2H2,1H3
InChIKeyOWKIJUIDZVSMPY-UHFFFAOYSA-N
XLogP3.25
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.25
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-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde (CID 166815364) is 1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde is CCc1ccc2cc(C=O)n(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde?
The InChIKey is OWKIJUIDZVSMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-2-13-8-9-14-11-15(12-19)18(17(14)10-13)22(20,21)16-6-4-3-5-7-16/h3-12H,2H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde?
1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde has a molecular weight of 313.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde is sourced from PubChem (CID 166815364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).