ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate

C25H27FN2O3S — CID 177344250

IUPACethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2C)n(C)c2cc(C3=CCNCC3)c(O)cc12
InChIInChI=1S/C25H27FN2O3S/c1-4-31-25(30)24-19-13-22(29)18(16-7-9-27-10-8-16)12-20(19)28(3)21(24)14-32-23-6-5-17(26)11-15(23)2/h5-7,11-13,27,29H,4,8-10,14H2,1-3H3
InChIKeyCVRWXQDOKBYXPY-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.18
Rot. Bonds6

About ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate

ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate (PubChem CID 177344250) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
PubChem CID177344250
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Nameethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2C)n(C)c2cc(C3=CCNCC3)c(O)cc12
InChIInChI=1S/C25H27FN2O3S/c1-4-31-25(30)24-19-13-22(29)18(16-7-9-27-10-8-16)12-20(19)28(3)21(24)14-32-23-6-5-17(26)11-15(23)2/h5-7,11-13,27,29H,4,8-10,14H2,1-3H3
InChIKeyCVRWXQDOKBYXPY-UHFFFAOYSA-N
XLogP5.18
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-[(4-methylphenyl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
CID 177344391
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 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-1-(naphthalen-1-ylmethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate
CID 177344242
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 6-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 177344328
ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643729
ethyl 2-[(2,4-dimethylphenyl)sulfanylmethyl]-5-hydroxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[(4-methylphenyl)methyl]indole-3-carboxylate
CID 177344307
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate
CID 177344406
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
The IUPAC name of ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate (CID 177344250) is ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(F)cc2C)n(C)c2cc(C3=CCNCC3)c(O)cc12.
What is the InChIKey of ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
The InChIKey is CVRWXQDOKBYXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-4-31-25(30)24-19-13-22(29)18(16-7-9-27-10-8-16)12-20(19)28(3)21(24)14-32-23-6-5-17(26)11-15(23)2/h5-7,11-13,27,29H,4,8-10,14H2,1-3H3.
What are the key properties of ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate?
ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-5-hydroxy-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)indole-3-carboxylate is sourced from PubChem (CID 177344250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).