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

C25H25BrFN3O3S — CID 23159638

IUPACethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CSCc2ccc(F)cc2)n(C)c2cc(Br)c(O)c(Cn3ccnc3C)c12
InChIInChI=1S/C25H25BrFN3O3S/c1-4-33-25(32)23-21(14-34-13-16-5-7-17(27)8-6-16)29(3)20-11-19(26)24(31)18(22(20)23)12-30-10-9-28-15(30)2/h5-11,31H,4,12-14H2,1-3H3
InChIKeyQHAOJVNMQBYWQL-UHFFFAOYSA-N
MW546.46 g/mol
LogP5.95
Rot. Bonds8

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

ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate (PubChem CID 23159638) has the molecular formula C25H25BrFN3O3S and a molecular weight of 546.46 g/mol. Its IUPAC name is ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
PubChem CID23159638
Molecular FormulaC25H25BrFN3O3S
Molecular Weight546.46 g/mol
Exact Mass545.08
IUPAC Nameethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CSCc2ccc(F)cc2)n(C)c2cc(Br)c(O)c(Cn3ccnc3C)c12
InChIInChI=1S/C25H25BrFN3O3S/c1-4-33-25(32)23-21(14-34-13-16-5-7-17(27)8-6-16)29(3)20-11-19(26)24(31)18(22(20)23)12-30-10-9-28-15(30)2/h5-11,31H,4,12-14H2,1-3H3
InChIKeyQHAOJVNMQBYWQL-UHFFFAOYSA-N
XLogP5.95
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 55.95
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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Related Compounds

ethyl 6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
CID 23159631
ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 59820756
ethyl 6-bromo-2-[(4-fluorophenyl)sulfinylmethyl]-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 15956616
ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 59820783
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
CID 23159591
ethyl 6-bromo-1-cyclopropyl-2-[2-(2-fluorophenyl)-1-sulfinylethyl]-5-hydroxy-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate
CID 87872399
6-bromo-5-hydroxy-2-[(2-methoxyphenyl)sulfinylmethyl]-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylic acid
CID 123259115
ethyl 6-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]-5-hydroxy-2-[(2-methoxyphenyl)sulfanylmethyl]-1-methylindole-3-carboxylate
CID 174472489
ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
CID 67243219
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
CID 69155888
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate
CID 59820722

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate (CID 23159638) is ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate is CCOC(=O)c1c(CSCc2ccc(F)cc2)n(C)c2cc(Br)c(O)c(Cn3ccnc3C)c12.
What is the InChIKey of ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate?
The InChIKey is QHAOJVNMQBYWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFN3O3S/c1-4-33-25(32)23-21(14-34-13-16-5-7-17(27)8-6-16)29(3)20-11-19(26)24(31)18(22(20)23)12-30-10-9-28-15(30)2/h5-11,31H,4,12-14H2,1-3H3.
What are the key properties of ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate?
ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate has a molecular weight of 546.46 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[(4-fluorophenyl)methylsulfanylmethyl]-5-hydroxy-1-methyl-4-[(2-methylimidazol-1-yl)methyl]indole-3-carboxylate is sourced from PubChem (CID 23159638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).