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

C19H17F2NO3S — CID 90643729

IUPACethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2F)n(C)c2ccc(O)cc12
InChIInChI=1S/C19H17F2NO3S/c1-3-25-19(24)18-13-9-12(23)5-6-15(13)22(2)16(18)10-26-17-7-4-11(20)8-14(17)21/h4-9,23H,3,10H2,1-2H3
InChIKeyIMBFQSVRAQORJX-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.63
Rot. Bonds5

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

ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate (PubChem CID 90643729) has the molecular formula C19H17F2NO3S and a molecular weight of 377.41 g/mol. Its IUPAC name is ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
PubChem CID90643729
Molecular FormulaC19H17F2NO3S
Molecular Weight377.41 g/mol
Exact Mass377.09
IUPAC Nameethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2F)n(C)c2ccc(O)cc12
InChIInChI=1S/C19H17F2NO3S/c1-3-25-19(24)18-13-9-12(23)5-6-15(13)22(2)16(18)10-26-17-7-4-11(20)8-14(17)21/h4-9,23H,3,10H2,1-2H3
InChIKeyIMBFQSVRAQORJX-UHFFFAOYSA-N
XLogP4.63
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
ethyl 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 177344282
ethyl 5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 71694791
ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
CID 177344250
ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)indole-3-carboxylate;hydrochloride
CID 177344265
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8837195
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8837200
ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate
CID 177344406
ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
CID 141375115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate (CID 90643729) is ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(F)cc2F)n(C)c2ccc(O)cc12.
What is the InChIKey of ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
The InChIKey is IMBFQSVRAQORJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3S/c1-3-25-19(24)18-13-9-12(23)5-6-15(13)22(2)16(18)10-26-17-7-4-11(20)8-14(17)21/h4-9,23H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate?
ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate has a molecular weight of 377.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate is sourced from PubChem (CID 90643729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).