ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate

C20H18F3NO4S — CID 90643735

IUPACethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(OC(F)(F)F)cc2)n(C)c2ccc(O)cc12
InChIInChI=1S/C20H18F3NO4S/c1-3-27-19(26)18-15-10-12(25)4-9-16(15)24(2)17(18)11-29-14-7-5-13(6-8-14)28-20(21,22)23/h4-10,25H,3,11H2,1-2H3
InChIKeyDCACUALOKCQKSV-UHFFFAOYSA-N
MW425.43 g/mol
LogP5.25
Rot. Bonds6

About ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate

ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate (PubChem CID 90643735) has the molecular formula C20H18F3NO4S and a molecular weight of 425.43 g/mol. Its IUPAC name is ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate
PubChem CID90643735
Molecular FormulaC20H18F3NO4S
Molecular Weight425.43 g/mol
Exact Mass425.09
IUPAC Nameethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(OC(F)(F)F)cc2)n(C)c2ccc(O)cc12
InChIInChI=1S/C20H18F3NO4S/c1-3-27-19(26)18-15-10-12(25)4-9-16(15)24(2)17(18)11-29-14-7-5-13(6-8-14)28-20(21,22)23/h4-10,25H,3,11H2,1-2H3
InChIKeyDCACUALOKCQKSV-UHFFFAOYSA-N
XLogP5.25
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate (CID 90643735) is ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(OC(F)(F)F)cc2)n(C)c2ccc(O)cc12.
What is the InChIKey of ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate?
The InChIKey is DCACUALOKCQKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4S/c1-3-27-19(26)18-15-10-12(25)4-9-16(15)24(2)17(18)11-29-14-7-5-13(6-8-14)28-20(21,22)23/h4-10,25H,3,11H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate?
ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate has a molecular weight of 425.43 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfanylmethyl]indole-3-carboxylate is sourced from PubChem (CID 90643735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).