1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid

C16H16F3NO4 — CID 118239379

IUPAC1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(C(=O)OC(C)(C)C)c(C(F)(F)F)cc21
InChIInChI=1S/C16H16F3NO4/c1-15(2,3)24-14(23)9-5-8-6-12(13(21)22)20(4)11(8)7-10(9)16(17,18)19/h5-7H,1-4H3,(H,21,22)
InChIKeyYNJVWUFAGGSBEI-UHFFFAOYSA-N
MW343.30 g/mol
LogP3.85
Rot. Bonds2

About 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid

1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 118239379) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID118239379
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(C(=O)OC(C)(C)C)c(C(F)(F)F)cc21
InChIInChI=1S/C16H16F3NO4/c1-15(2,3)24-14(23)9-5-8-6-12(13(21)22)20(4)11(8)7-10(9)16(17,18)19/h5-7H,1-4H3,(H,21,22)
InChIKeyYNJVWUFAGGSBEI-UHFFFAOYSA-N
XLogP3.85
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid
CID 46398840
1-Hydroxy-4-(trifluoromethyl)-6-phenyl-1H-indole-2-carboxylic acid
CID 46893144
methyl 1-hydroxy-6-phenyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
CID 51355147
5-Fluoro-1-methyl-1H-indole-2-carboxylic acid
CID 662546
1,2,3-Trimethyl-1H-indole-5-carboxylic acid
CID 609042
1-(2-Oxo-2-p-tolyl-ethyl)-1H-indole-2-carboxylic acid
CID 6489279
1-(o-tolylmethyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56950853
1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56950855
9-Ethyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 768661
1-Hydroxy-6-[4-(trifluoromethyl)phenyl]indole-2-carboxylic acid
CID 52918599
1-Hydroxy-5,6-diphenylindole-2-carboxylic acid
CID 52920444

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid (CID 118239379) is 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(C(=O)OC(C)(C)C)c(C(F)(F)F)cc21.
What is the InChIKey of 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is YNJVWUFAGGSBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-15(2,3)24-14(23)9-5-8-6-12(13(21)22)20(4)11(8)7-10(9)16(17,18)19/h5-7H,1-4H3,(H,21,22).
What are the key properties of 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid?
1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 343.30 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 118239379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).