[3-(2-Chlorosulfonylbenzyl)-5-fluoro-2-methylindol-1-yl]acetic acid methyl ester

HCID 86652191

Notes Reactions

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Basic information

Standard SMILES: COC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)Cl)c2cc(F)ccc21
InChIKey: UPJREEZCXCPXQS-UHFFFAOYSA-N
Molecular formula: C19H17ClFNO4S
Average molar mass: 409.9 g/mol
Monoisotopic mass: 409.0550851

Names & identifiers

Preferred name: [3-(2-Chlorosulfonylbenzyl)-5-fluoro-2-methylindol-1-yl]acetic acid methyl ester
IUPAC: methyl 2-[3-[(2-chlorosulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

Names & synonyms

SCHEMBL1466461UPJREEZCXCPXQS-UHFFFAOYSA-N[3-(2-chlorosulfonylbenzyl)-5-fluoro-2-methylindol-1-yl]acetic acid methyl ester

Database identifiers

PubChem CID: 86652191

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 73.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 640

Related reactions

7 records

New reaction record

HRID 103032As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 801851As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1944426As productuspto-grants-2013_03

HRID 1944427As reactantuspto-grants-2013_03

HRID 1944428As reactantuspto-grants-2013_03

HRID 1944429As reactantuspto-grants-2013_03

HRID 2318777As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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