ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate

C12H12BrNO3 — CID 117479730

IUPACethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc2c(Br)c[nH]c2c1
InChIInChI=1S/C12H12BrNO3/c1-2-17-12(16)11(15)7-3-4-8-9(13)6-14-10(8)5-7/h3-6,11,14-15H,2H2,1H3
InChIKeyIBYZARCWFGUCEY-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate

ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate (PubChem CID 117479730) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate
PubChem CID117479730
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc2c(Br)c[nH]c2c1
InChIInChI=1S/C12H12BrNO3/c1-2-17-12(16)11(15)7-3-4-8-9(13)6-14-10(8)5-7/h3-6,11,14-15H,2H2,1H3
InChIKeyIBYZARCWFGUCEY-UHFFFAOYSA-N
XLogP2.53
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate
CID 117387028
ethyl 2-(3-bromo-2H-indazol-5-yl)-2-hydroxyacetate
CID 117481547
ethyl 2-(3-bromo-4-propan-2-ylphenyl)-2-hydroxyacetate
CID 117485139
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetate
CID 115073267
ethyl 2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)acetate
CID 117340177
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate
CID 117378559
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate
CID 117381147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate (CID 117479730) is ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1ccc2c(Br)c[nH]c2c1.
What is the InChIKey of ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate?
The InChIKey is IBYZARCWFGUCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-17-12(16)11(15)7-3-4-8-9(13)6-14-10(8)5-7/h3-6,11,14-15H,2H2,1H3.
What are the key properties of ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate?
ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate has a molecular weight of 298.14 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate is sourced from PubChem (CID 117479730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).