ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate

C23H18BrF3N4O5S — CID 87322483

IUPACethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C(=S=O)c2ccc(OC(F)(F)F)cc2)n(C)c2cc(Br)c(O)c(Cn3cncn3)c12
InChIInChI=1S/C23H18BrF3N4O5S/c1-3-35-22(33)18-17-14(9-31-11-28-10-29-31)20(32)15(24)8-16(17)30(2)19(18)21(37-34)12-4-6-13(7-5-12)36-23(25,26)27/h4-8,10-11,32H,3,9H2,1-2H3
InChIKeyOKTSCFPKGXKMGR-UHFFFAOYSA-N
MW599.39 g/mol
LogP4.14
Rot. Bonds7

About ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate (PubChem CID 87322483) has the molecular formula C23H18BrF3N4O5S and a molecular weight of 599.39 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate
PubChem CID87322483
Molecular FormulaC23H18BrF3N4O5S
Molecular Weight599.39 g/mol
Exact Mass598.01
IUPAC Nameethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C(=S=O)c2ccc(OC(F)(F)F)cc2)n(C)c2cc(Br)c(O)c(Cn3cncn3)c12
InChIInChI=1S/C23H18BrF3N4O5S/c1-3-35-22(33)18-17-14(9-31-11-28-10-29-31)20(32)15(24)8-16(17)30(2)19(18)21(37-34)12-4-6-13(7-5-12)36-23(25,26)27/h4-8,10-11,32H,3,9H2,1-2H3
InChIKeyOKTSCFPKGXKMGR-UHFFFAOYSA-N
XLogP4.14
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate (CID 87322483) is ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(C(=S=O)c2ccc(OC(F)(F)F)cc2)n(C)c2cc(Br)c(O)c(Cn3cncn3)c12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate?
The InChIKey is OKTSCFPKGXKMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N4O5S/c1-3-35-22(33)18-17-14(9-31-11-28-10-29-31)20(32)15(24)8-16(17)30(2)19(18)21(37-34)12-4-6-13(7-5-12)36-23(25,26)27/h4-8,10-11,32H,3,9H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate has a molecular weight of 599.39 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-1-methyl-2-[sulfinyl-[4-(trifluoromethoxy)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 87322483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).