methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate

C12H10ClNO3 — CID 84742082

IUPACmethyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2c(C)c(Cl)ccc12
InChIInChI=1S/C12H10ClNO3/c1-6-9(13)4-3-7-8(5-14-10(6)7)11(15)12(16)17-2/h3-5,14H,1-2H3
InChIKeyFKIFHDVQKIHLIW-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.49
Rot. Bonds2

About methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate

methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate (PubChem CID 84742082) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate
PubChem CID84742082
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Namemethyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2c(C)c(Cl)ccc12
InChIInChI=1S/C12H10ClNO3/c1-6-9(13)4-3-7-8(5-14-10(6)7)11(15)12(16)17-2/h3-5,14H,1-2H3
InChIKeyFKIFHDVQKIHLIW-UHFFFAOYSA-N
XLogP2.49
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-7-chloro-8-methyl-1H-quinolin-4-one
CID 46398194
methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate
CID 82667628
methyl 2-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate
CID 87288420
methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate
CID 112616492
7-chloro-N-(2-ethylphenyl)-8-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 43860282
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
7-chloro-8-methyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-quinoline-3-carboxamide
CID 43860319
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-7-methyl-1H-indol-3-yl)ethanone
CID 122697808
methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate
CID 82667196
7-chloro-3-(3,4-dihydro-2H-quinoline-1-carbonyl)-8-methyl-1H-quinolin-4-one
CID 43860284
methyl 2-(4,6-dimethyl-1H-indol-3-yl)-2-oxoacetate
CID 84740886

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate (CID 84742082) is methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2c(C)c(Cl)ccc12.
What is the InChIKey of methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is FKIFHDVQKIHLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-6-9(13)4-3-7-8(5-14-10(6)7)11(15)12(16)17-2/h3-5,14H,1-2H3.
What are the key properties of methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate?
methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 251.67 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 84742082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).