methyl 2,2-dimethylindole-3-carboxylate

C12H13NO2 — CID 175399889

IUPACmethyl 2,2-dimethylindole-3-carboxylate
SMILESCOC(=O)C1=c2ccccc2=NC1(C)C
InChIInChI=1S/C12H13NO2/c1-12(2)10(11(14)15-3)8-6-4-5-7-9(8)13-12/h4-7H,1-3H3
InChIKeyFIEUUWFECAUBHM-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.42
Rot. Bonds1

About methyl 2,2-dimethylindole-3-carboxylate

methyl 2,2-dimethylindole-3-carboxylate (PubChem CID 175399889) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 2,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethylindole-3-carboxylate
PubChem CID175399889
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl 2,2-dimethylindole-3-carboxylate
SMILESCOC(=O)C1=c2ccccc2=NC1(C)C
InChIInChI=1S/C12H13NO2/c1-12(2)10(11(14)15-3)8-6-4-5-7-9(8)13-12/h4-7H,1-3H3
InChIKeyFIEUUWFECAUBHM-UHFFFAOYSA-N
XLogP0.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478386
ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478387
ethyl (2R)-6-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478388
ethyl (2S)-6-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478389
ethyl (2R)-5-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478390
ethyl (2S)-5-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478391
ethyl (2R)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate
CID 93478392
ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate
CID 93478393
2-(5-Methoxy-2-methylindol-2-yl)acetic acid
CID 68935835
2,2-Dimethylindole-3-carboxylic acid
CID 89998947
tert-butyl 2H-indole-3-carboxylate
CID 141032584
ethyl 7-ethenyl-2H-indole-3-carboxylate
CID 169920775

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylindole-3-carboxylate?
The IUPAC name of methyl 2,2-dimethylindole-3-carboxylate (CID 175399889) is methyl 2,2-dimethylindole-3-carboxylate.
What is the SMILES notation for methyl 2,2-dimethylindole-3-carboxylate?
The canonical SMILES for methyl 2,2-dimethylindole-3-carboxylate is COC(=O)C1=c2ccccc2=NC1(C)C.
What is the InChIKey of methyl 2,2-dimethylindole-3-carboxylate?
The InChIKey is FIEUUWFECAUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2)10(11(14)15-3)8-6-4-5-7-9(8)13-12/h4-7H,1-3H3.
What are the key properties of methyl 2,2-dimethylindole-3-carboxylate?
methyl 2,2-dimethylindole-3-carboxylate has a molecular weight of 203.24 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 175399889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).