ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate

C19H17BrFNO3 — CID 141375125

IUPACethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(F)cc2)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C19H17BrFNO3/c1-3-25-19(24)18-13-9-17(23)14(20)10-15(13)22(2)16(18)8-11-4-6-12(21)7-5-11/h4-7,9-10,23H,3,8H2,1-2H3
InChIKeyWEMOBJTWEWZKDG-UHFFFAOYSA-N
MW406.25 g/mol
LogP4.55
Rot. Bonds4

About ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate

ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate (PubChem CID 141375125) has the molecular formula C19H17BrFNO3 and a molecular weight of 406.25 g/mol. Its IUPAC name is ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
PubChem CID141375125
Molecular FormulaC19H17BrFNO3
Molecular Weight406.25 g/mol
Exact Mass405.04
IUPAC Nameethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(F)cc2)n(C)c2cc(Br)c(O)cc12
InChIInChI=1S/C19H17BrFNO3/c1-3-25-19(24)18-13-9-17(23)14(20)10-15(13)22(2)16(18)8-11-4-6-12(21)7-5-11/h4-7,9-10,23H,3,8H2,1-2H3
InChIKeyWEMOBJTWEWZKDG-UHFFFAOYSA-N
XLogP4.55
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
CID 141375115
benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
CID 2265304
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid
CID 150341853
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
CID 129316193
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 71033064
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 143754515
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate (CID 141375125) is ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate is CCOC(=O)c1c(Cc2ccc(F)cc2)n(C)c2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
The InChIKey is WEMOBJTWEWZKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO3/c1-3-25-19(24)18-13-9-17(23)14(20)10-15(13)22(2)16(18)8-11-4-6-12(21)7-5-11/h4-7,9-10,23H,3,8H2,1-2H3.
What are the key properties of ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate?
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate has a molecular weight of 406.25 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate is sourced from PubChem (CID 141375125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).