ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate

C25H26BrN3O4S — CID 23159631

IUPACethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2OC)n(C)c2cc(Br)c(O)c(Cn3ccnc3C)c12
InChIInChI=1S/C25H26BrN3O4S/c1-5-33-25(31)23-19(14-34-21-9-7-6-8-20(21)32-4)28(3)18-12-17(26)24(30)16(22(18)23)13-29-11-10-27-15(29)2/h6-12,30H,5,13-14H2,1-4H3
InChIKeyOKUFXTLMSLLJMI-UHFFFAOYSA-N
MW544.47 g/mol
LogP5.68
Rot. Bonds8

About ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate

ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate (PubChem CID 23159631) has the molecular formula C25H26BrN3O4S and a molecular weight of 544.47 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
PubChem CID23159631
Molecular FormulaC25H26BrN3O4S
Molecular Weight544.47 g/mol
Exact Mass543.08
IUPAC Nameethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2OC)n(C)c2cc(Br)c(O)c(Cn3ccnc3C)c12
InChIInChI=1S/C25H26BrN3O4S/c1-5-33-25(31)23-19(14-34-21-9-7-6-8-20(21)32-4)28(3)18-12-17(26)24(30)16(22(18)23)13-29-11-10-27-15(29)2/h6-12,30H,5,13-14H2,1-4H3
InChIKeyOKUFXTLMSLLJMI-UHFFFAOYSA-N
XLogP5.68
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate (CID 23159631) is ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate is CCOC(=O)c1c(CSc2ccccc2OC)n(C)c2cc(Br)c(O)c(Cn3ccnc3C)c12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate?
The InChIKey is OKUFXTLMSLLJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4S/c1-5-33-25(31)23-19(14-34-21-9-7-6-8-20(21)32-4)28(3)18-12-17(26)24(30)16(22(18)23)13-29-11-10-27-15(29)2/h6-12,30H,5,13-14H2,1-4H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate has a molecular weight of 544.47 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate is sourced from PubChem (CID 23159631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).