ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate

C13H12ClNO3 — CID 117418386

IUPACethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c1c(Cl)cn2C
InChIInChI=1S/C13H12ClNO3/c1-3-18-13(17)12(16)8-5-4-6-10-11(8)9(14)7-15(10)2/h4-7H,3H2,1-2H3
InChIKeyOQHZHRMUAWIEQE-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.58
Rot. Bonds3

About ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate

ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate (PubChem CID 117418386) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate
PubChem CID117418386
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Nameethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c1c(Cl)cn2C
InChIInChI=1S/C13H12ClNO3/c1-3-18-13(17)12(16)8-5-4-6-10-11(8)9(14)7-15(10)2/h4-7H,3H2,1-2H3
InChIKeyOQHZHRMUAWIEQE-UHFFFAOYSA-N
XLogP2.58
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate
CID 117420619
ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate
CID 121003422
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate
CID 68526851
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
O-[2-(3-chloro-1-methylindol-4-yl)ethyl]hydroxylamine
CID 117322623
ethyl 2-(5-methoxy-1-methylindol-3-yl)-2-oxoacetate
CID 23315285
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579
ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate
CID 20515168
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
1-(3-chloro-1-methylindol-4-yl)ethanol
CID 84677358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate (CID 117418386) is ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cccc2c1c(Cl)cn2C.
What is the InChIKey of ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate?
The InChIKey is OQHZHRMUAWIEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-3-18-13(17)12(16)8-5-4-6-10-11(8)9(14)7-15(10)2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate?
ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate has a molecular weight of 265.70 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate is sourced from PubChem (CID 117418386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).