ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate

C19H18FNO3S — CID 90643727

IUPACethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2)n(C)c2ccc(O)cc12
InChIInChI=1S/C19H18FNO3S/c1-3-24-19(23)18-15-10-13(22)6-9-16(15)21(2)17(18)11-25-14-7-4-12(20)5-8-14/h4-10,22H,3,11H2,1-2H3
InChIKeyAIJHDVQPHWLALE-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.49
Rot. Bonds5

About ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate

ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate (PubChem CID 90643727) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
PubChem CID90643727
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Nameethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2)n(C)c2ccc(O)cc12
InChIInChI=1S/C19H18FNO3S/c1-3-24-19(23)18-15-10-13(22)6-9-16(15)21(2)17(18)11-25-14-7-4-12(20)5-8-14/h4-10,22H,3,11H2,1-2H3
InChIKeyAIJHDVQPHWLALE-UHFFFAOYSA-N
XLogP4.49
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate (CID 90643727) is ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(F)cc2)n(C)c2ccc(O)cc12.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The InChIKey is AIJHDVQPHWLALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-3-24-19(23)18-15-10-13(22)6-9-16(15)21(2)17(18)11-25-14-7-4-12(20)5-8-14/h4-10,22H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate is sourced from PubChem (CID 90643727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).