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

C21H19BrFNO4 — CID 141375115

IUPACethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(F)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12
InChIInChI=1S/C21H19BrFNO4/c1-4-27-21(26)20-15-10-19(28-12(2)25)16(22)11-17(15)24(3)18(20)9-13-5-7-14(23)8-6-13/h5-8,10-11H,4,9H2,1-3H3
InChIKeyXDSFGIZXMINSKW-UHFFFAOYSA-N
MW448.29 g/mol
LogP4.77
Rot. Bonds5

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

ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate (PubChem CID 141375115) has the molecular formula C21H19BrFNO4 and a molecular weight of 448.29 g/mol. Its IUPAC name is ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
PubChem CID141375115
Molecular FormulaC21H19BrFNO4
Molecular Weight448.29 g/mol
Exact Mass447.05
IUPAC Nameethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(F)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12
InChIInChI=1S/C21H19BrFNO4/c1-4-27-21(26)20-15-10-19(28-12(2)25)16(22)11-17(15)24(3)18(20)9-13-5-7-14(23)8-6-13/h5-8,10-11H,4,9H2,1-3H3
InChIKeyXDSFGIZXMINSKW-UHFFFAOYSA-N
XLogP4.77
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate
CID 177344406
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
CID 2265304
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
CID 91800373
ethyl 5-acetyloxy-6-bromo-2-(diethylaminomethyl)-1-(4-methoxyphenyl)indole-3-carboxylate
CID 171983704
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate bromide
CID 53314539
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate (CID 141375115) is ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate is CCOC(=O)c1c(Cc2ccc(F)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12.
What is the InChIKey of ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate?
The InChIKey is XDSFGIZXMINSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO4/c1-4-27-21(26)20-15-10-19(28-12(2)25)16(22)11-17(15)24(3)18(20)9-13-5-7-14(23)8-6-13/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate?
ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate has a molecular weight of 448.29 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate is sourced from PubChem (CID 141375115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).