ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate

C12H12ClNO3 — CID 116863121

IUPACethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate
SMILESCCOC(=O)C(Cl)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C12H12ClNO3/c1-2-17-12(16)11(13)7-3-4-9-8(5-7)6-10(15)14-9/h3-5,11H,2,6H2,1H3,(H,14,15)
InChIKeyOTYJBPANIVHDLX-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.02
Rot. Bonds3

About ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate

ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate (PubChem CID 116863121) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate
PubChem CID116863121
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Nameethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate
SMILESCCOC(=O)C(Cl)c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C12H12ClNO3/c1-2-17-12(16)11(13)7-3-4-9-8(5-7)6-10(15)14-9/h3-5,11H,2,6H2,1H3,(H,14,15)
InChIKeyOTYJBPANIVHDLX-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[amino(chloro)methyl]-1,3-dihydroindol-2-one
CID 116947756
methyl 2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-5-yl)propanoate
CID 171864289
3-(2-oxo-1,3-dihydroindol-5-yl)pentanoic acid
CID 82116150
methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
CID 171895821
(2S)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438818
(2R)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438819
5-(1-chloro-2,2-dimethylpropyl)-1,3-dihydroindol-2-one
CID 61084779
methane;5-propan-2-yl-1,3-dihydroindol-2-one
CID 160830162
5-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3-dihydroindol-2-one
CID 63210169
2-amino-N-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 116850390
methyl 2-[2-amino-2-(2-oxo-1,3-dihydroindol-5-yl)ethoxy]acetate
CID 61328373
5-[amino(bromo)methyl]-1,3-dihydroindol-2-one
CID 116947599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate?
The IUPAC name of ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate (CID 116863121) is ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate.
What is the SMILES notation for ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate?
The canonical SMILES for ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate is CCOC(=O)C(Cl)c1ccc2c(c1)CC(=O)N2.
What is the InChIKey of ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate?
The InChIKey is OTYJBPANIVHDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-2-17-12(16)11(13)7-3-4-9-8(5-7)6-10(15)14-9/h3-5,11H,2,6H2,1H3,(H,14,15).
What are the key properties of ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate?
ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate has a molecular weight of 253.68 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate is sourced from PubChem (CID 116863121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).