methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate

C13H12ClNO3 — CID 82667196

IUPACmethyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c[nH]c2c(C)ccc(Cl)c12
InChIInChI=1S/C13H12ClNO3/c1-7-3-4-9(14)12-8(6-15-13(7)12)10(16)5-11(17)18-2/h3-4,6,15H,5H2,1-2H3
InChIKeySBRDVFUWFCFDBC-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.88
Rot. Bonds3

About methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate

methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate (PubChem CID 82667196) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate
PubChem CID82667196
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Namemethyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1c[nH]c2c(C)ccc(Cl)c12
InChIInChI=1S/C13H12ClNO3/c1-7-3-4-9(14)12-8(6-15-13(7)12)10(16)5-11(17)18-2/h3-4,6,15H,5H2,1-2H3
InChIKeySBRDVFUWFCFDBC-UHFFFAOYSA-N
XLogP2.88
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.88
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-(6,7-dichloro-1H-indol-3-yl)-3-oxopropanoate
CID 82667628
4-chloro-7-methyl-1H-indole-3-carboxylic acid
CID 131457272
methyl 4-bromo-7-methyl-1H-indole-3-carboxylate
CID 130049659
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-(4,6-dimethoxy-1H-indol-3-yl)-3-oxopropanoate
CID 82667530
1-(7-bromo-4-chloro-1H-indol-3-yl)ethanone
CID 154727190
methyl 3-(2,4-dimethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-oxopropanoate
CID 82667583
methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 82667620
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
2-(4,7-dimethyl-1H-indol-3-yl)acetic acid
CID 22751
1-(4-chloro-7-methyl-1H-indol-3-yl)-2-methylpropan-2-amine
CID 96594111

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate (CID 82667196) is methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate is COC(=O)CC(=O)c1c[nH]c2c(C)ccc(Cl)c12.
What is the InChIKey of methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate?
The InChIKey is SBRDVFUWFCFDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-7-3-4-9(14)12-8(6-15-13(7)12)10(16)5-11(17)18-2/h3-4,6,15H,5H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate?
methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate has a molecular weight of 265.70 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-7-methyl-1H-indol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 82667196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).