methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate

C12H11Cl2NO2 — CID 58771143

IUPACmethyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate
SMILESCOC(=O)c1c(CCl)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C12H11Cl2NO2/c1-15-9-4-3-7(14)5-8(9)11(10(15)6-13)12(16)17-2/h3-5H,6H2,1-2H3
InChIKeyUZLCRDVRBSXYLU-UHFFFAOYSA-N
MW272.13 g/mol
LogP3.36
Rot. Bonds2

About methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate

methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate (PubChem CID 58771143) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate
PubChem CID58771143
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Namemethyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate
SMILESCOC(=O)c1c(CCl)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C12H11Cl2NO2/c1-15-9-4-3-7(14)5-8(9)11(10(15)6-13)12(16)17-2/h3-5H,6H2,1-2H3
InChIKeyUZLCRDVRBSXYLU-UHFFFAOYSA-N
XLogP3.36
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 132536891
dimethyl 2-(3,6-dichlorocarbazol-9-yl)benzene-1,3-dicarboxylate
CID 175211913
methyl 1-methyl-2-propylindole-3-carboxylate
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methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
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methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
1-(5-chloro-1,3-dimethylindol-2-yl)-N-methylmethanamine
CID 83868331
2-(5-chloro-1,3-dimethylindol-2-yl)-N-methylethanamine
CID 84628695
methyl 5-chloro-2-methylindazole-3-carboxylate
CID 154725779
methyl 2-(2-hydrazinyl-2-oxoethyl)-1-methylindole-3-carboxylate
CID 13186153
5-chloro-2-ethyl-1-methylindole-3-carbaldehyde
CID 84687258
methyl 6-chloro-1-(3-methoxypropyl)-4-oxoquinoline-2-carboxylate
CID 75524036
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate (CID 58771143) is methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate is COC(=O)c1c(CCl)n(C)c2ccc(Cl)cc12.
What is the InChIKey of methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate?
The InChIKey is UZLCRDVRBSXYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO2/c1-15-9-4-3-7(14)5-8(9)11(10(15)6-13)12(16)17-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate?
methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate has a molecular weight of 272.13 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate is sourced from PubChem (CID 58771143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).