7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid

C12H10F3NO3 — CID 84641803

IUPAC7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid
SMILESCOc1cc(C)cc2c(C(=O)O)c(C(F)(F)F)[nH]c12
InChIInChI=1S/C12H10F3NO3/c1-5-3-6-8(11(17)18)10(12(13,14)15)16-9(6)7(4-5)19-2/h3-4,16H,1-2H3,(H,17,18)
InChIKeyKNLDRPFUKMYIBJ-UHFFFAOYSA-N
MW273.21 g/mol
LogP3.20
Rot. Bonds2

About 7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid

7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid (PubChem CID 84641803) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid
PubChem CID84641803
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid
SMILESCOc1cc(C)cc2c(C(=O)O)c(C(F)(F)F)[nH]c12
InChIInChI=1S/C12H10F3NO3/c1-5-3-6-8(11(17)18)10(12(13,14)15)16-9(6)7(4-5)19-2/h3-4,16H,1-2H3,(H,17,18)
InChIKeyKNLDRPFUKMYIBJ-UHFFFAOYSA-N
XLogP3.20
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-methoxy-2,5-dimethyl-1H-indol-3-yl)ethanone
CID 82493293
2,2,2-trifluoro-1-[7-fluoro-5-methyl-2-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 130395850
6-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid
CID 83488076
2-[7-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 84641801
3-[5,7-dimethyl-2-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 84643492
3-methoxy-5-methylphthalic acid
CID 12908895
8-methoxy-2,6-dimethyl-1H-quinolin-4-one
CID 54773037
7-methoxy-2-methyl-5-nitro-1H-indole-3-carboxylic acid
CID 155895736
2-bromo-6-methoxy-4-methylbenzoic acid
CID 84802763
3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
2-(carboxymethyl)-6-methoxy-4-methylbenzoic acid
CID 13308736
7-methoxy-2-methyl-1H-indole-3-carboxylic acid
CID 65335303

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid (CID 84641803) is 7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid is COc1cc(C)cc2c(C(=O)O)c(C(F)(F)F)[nH]c12.
What is the InChIKey of 7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid?
The InChIKey is KNLDRPFUKMYIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-5-3-6-8(11(17)18)10(12(13,14)15)16-9(6)7(4-5)19-2/h3-4,16H,1-2H3,(H,17,18).
What are the key properties of 7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid?
7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 84641803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).