ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate

C25H26BrN3O4S — CID 59820722

IUPACethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)CCc2ccccc2)n(C)c2cc(Br)c(O)c(Cn3ccnc3)c12
InChIInChI=1S/C25H26BrN3O4S/c1-3-33-25(31)23-21(15-34(32)12-9-17-7-5-4-6-8-17)28(2)20-13-19(26)24(30)18(22(20)23)14-29-11-10-27-16-29/h4-8,10-11,13,16,30H,3,9,12,14-15H2,1-2H3
InChIKeySCNJEPPCRMNAPI-UHFFFAOYSA-N
MW544.47 g/mol
LogP4.56
Rot. Bonds9

About ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate

ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate (PubChem CID 59820722) has the molecular formula C25H26BrN3O4S and a molecular weight of 544.47 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate
PubChem CID59820722
Molecular FormulaC25H26BrN3O4S
Molecular Weight544.47 g/mol
Exact Mass543.08
IUPAC Nameethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)CCc2ccccc2)n(C)c2cc(Br)c(O)c(Cn3ccnc3)c12
InChIInChI=1S/C25H26BrN3O4S/c1-3-33-25(31)23-21(15-34(32)12-9-17-7-5-4-6-8-17)28(2)20-13-19(26)24(30)18(22(20)23)14-29-11-10-27-16-29/h4-8,10-11,13,16,30H,3,9,12,14-15H2,1-2H3
InChIKeySCNJEPPCRMNAPI-UHFFFAOYSA-N
XLogP4.56
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate (CID 59820722) is ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CS(=O)CCc2ccccc2)n(C)c2cc(Br)c(O)c(Cn3ccnc3)c12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate?
The InChIKey is SCNJEPPCRMNAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4S/c1-3-33-25(31)23-21(15-34(32)12-9-17-7-5-4-6-8-17)28(2)20-13-19(26)24(30)18(22(20)23)14-29-11-10-27-16-29/h4-8,10-11,13,16,30H,3,9,12,14-15H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate has a molecular weight of 544.47 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate is sourced from PubChem (CID 59820722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).