methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate

C12H9Cl2NO3 — CID 82667628

IUPACmethyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C12H9Cl2NO3/c1-18-10(17)4-9(16)7-5-15-12-6(7)2-3-8(13)11(12)14/h2-3,5,15H,4H2,1H3
InChIKeyPHBPYUKECGNOPX-UHFFFAOYSA-N
MW286.11 g/mol
LogP3.22
Rot. Bonds3

About methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate

methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate (PubChem CID 82667628) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate
PubChem CID82667628
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Namemethyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C12H9Cl2NO3/c1-18-10(17)4-9(16)7-5-15-12-6(7)2-3-8(13)11(12)14/h2-3,5,15H,4H2,1H3
InChIKeyPHBPYUKECGNOPX-UHFFFAOYSA-N
XLogP3.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate
CID 82667196
methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
CID 19088196
methyl 2-(6-chloro-7-methyl-1H-indol-3-yl)-2-oxoacetate
CID 84742082
methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 82667620
1-(7-chloro-1H-indol-3-yl)propan-1-one
CID 103474389
methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate
CID 82667583
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
methyl 7-chloro-3-iodo-1H-indole-6-carboxylate
CID 178117236
2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-7-methyl-1H-indol-3-yl)ethanone
CID 122697808
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
CID 22908087
6-bromo-7-chloro-1H-indole-3-carboxylic acid
CID 178093253

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate (CID 82667628) is methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate is COC(=O)CC(=O)c1c[nH]c2c(Cl)c(Cl)ccc12.
What is the InChIKey of methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate?
The InChIKey is PHBPYUKECGNOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c1-18-10(17)4-9(16)7-5-15-12-6(7)2-3-8(13)11(12)14/h2-3,5,15H,4H2,1H3.
What are the key properties of methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate?
methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate has a molecular weight of 286.11 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 82667628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).