methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate

C12H10F3NO2 — CID 15550269

IUPACmethyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(F)(F)F)cccc2n1C
InChIInChI=1S/C12H10F3NO2/c1-16-9-5-3-4-8(12(13,14)15)7(9)6-10(16)11(17)18-2/h3-6H,1-2H3
InChIKeyCITRKVBHBSQMQD-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.98
Rot. Bonds1

About methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate

methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate (PubChem CID 15550269) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate
PubChem CID15550269
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Namemethyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(F)(F)F)cccc2n1C
InChIInChI=1S/C12H10F3NO2/c1-16-9-5-3-4-8(12(13,14)15)7(9)6-10(16)11(17)18-2/h3-6H,1-2H3
InChIKeyCITRKVBHBSQMQD-UHFFFAOYSA-N
XLogP2.98
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate
CID 115072489
methyl 4-chloro-1-methylindole-2-carboxylate
CID 4777691
2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid
CID 115071811
1-hydroxy-4-(trifluoromethyl)indole-2-carboxylic acid
CID 51354283
2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117194282
ethyl 1-[3-(dimethylamino)propyl]-4-(trifluoromethyl)indole-2-carboxylate
CID 21194127
methyl 4-chloro-5-methoxy-1-methylindole-2-carboxylate
CID 130408728
methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate
CID 71616677
ethyl 4-fluoro-1-methylindole-2-carboxylate
CID 171397337
methyl 5-bromo-4,6,7-trifluoro-1-methylindole-2-carboxylate
CID 170026804
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate (CID 15550269) is methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate is COC(=O)c1cc2c(C(F)(F)F)cccc2n1C.
What is the InChIKey of methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate?
The InChIKey is CITRKVBHBSQMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-16-9-5-3-4-8(12(13,14)15)7(9)6-10(16)11(17)18-2/h3-6H,1-2H3.
What are the key properties of methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate?
methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate has a molecular weight of 257.21 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate is sourced from PubChem (CID 15550269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).