1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde

C16H12FNO4S — CID 87726971

IUPAC1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde
SMILESCOc1ccc2c(c1)c(C=O)cn2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12FNO4S/c1-22-13-4-7-16-15(8-13)11(10-19)9-18(16)23(20,21)14-5-2-12(17)3-6-14/h2-10H,1H3
InChIKeyULHOVUWTWFXXOG-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.84
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde

1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde (PubChem CID 87726971) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde
PubChem CID87726971
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Name1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde
SMILESCOc1ccc2c(c1)c(C=O)cn2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12FNO4S/c1-22-13-4-7-16-15(8-13)11(10-19)9-18(16)23(20,21)14-5-2-12(17)3-6-14/h2-10H,1H3
InChIKeyULHOVUWTWFXXOG-UHFFFAOYSA-N
XLogP2.84
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.84
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-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde (CID 87726971) is 1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde is COc1ccc2c(c1)c(C=O)cn2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde?
The InChIKey is ULHOVUWTWFXXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S/c1-22-13-4-7-16-15(8-13)11(10-19)9-18(16)23(20,21)14-5-2-12(17)3-6-14/h2-10H,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde?
1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde has a molecular weight of 333.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde is sourced from PubChem (CID 87726971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).