ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate

C12H12ClNO3 — CID 117387028

IUPACethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc2[nH]cc(Cl)c2c1
InChIInChI=1S/C12H12ClNO3/c1-2-17-12(16)11(15)7-3-4-10-8(5-7)9(13)6-14-10/h3-6,11,14-15H,2H2,1H3
InChIKeyYPPDAQOHGGNOCA-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.42
Rot. Bonds3

About ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate

ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate (PubChem CID 117387028) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate
PubChem CID117387028
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Nameethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc2[nH]cc(Cl)c2c1
InChIInChI=1S/C12H12ClNO3/c1-2-17-12(16)11(15)7-3-4-10-8(5-7)9(13)6-14-10/h3-6,11,14-15H,2H2,1H3
InChIKeyYPPDAQOHGGNOCA-UHFFFAOYSA-N
XLogP2.42
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-bromo-1H-indol-6-yl)-2-hydroxyacetate
CID 117479730
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
butyl 3-chloro-1H-indole-5-carboxylate
CID 174487827
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 2-hydroxy-2-(9H-pyrido[2,3-b]indol-6-yl)acetate
CID 117428854
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 2-(3,5-dichloro-4-fluorophenyl)-2-hydroxyacetate
CID 117420956
ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate
CID 54186822
ethyl 2-(3-bromo-2H-indazol-5-yl)-2-hydroxyacetate
CID 117481547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate (CID 117387028) is ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1ccc2[nH]cc(Cl)c2c1.
What is the InChIKey of ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate?
The InChIKey is YPPDAQOHGGNOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-2-17-12(16)11(15)7-3-4-10-8(5-7)9(13)6-14-10/h3-6,11,14-15H,2H2,1H3.
What are the key properties of ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate?
ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate has a molecular weight of 253.69 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate is sourced from PubChem (CID 117387028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).