1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid

C13H13F3N2O3 — CID 61205326

IUPAC1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)N1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H13F3N2O3/c1-17(7-13(14,15)16)12(21)18-5-4-8-6-9(11(19)20)2-3-10(8)18/h2-3,6H,4-5,7H2,1H3,(H,19,20)
InChIKeyYLKLENIXPUQOLN-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.36
Rot. Bonds2

About 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid

1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid (PubChem CID 61205326) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
PubChem CID61205326
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)N1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H13F3N2O3/c1-17(7-13(14,15)16)12(21)18-5-4-8-6-9(11(19)20)2-3-10(8)18/h2-3,6H,4-5,7H2,1H3,(H,19,20)
InChIKeyYLKLENIXPUQOLN-UHFFFAOYSA-N
XLogP2.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[methyl(propyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61195869
1-[2-hydroxypropyl(methyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 62336981
1-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61199374
1-[methyl(pentan-3-yl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61201023
1-[butan-2-yl(ethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61199095
1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61170398
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
1-[2-(tert-butylamino)acetyl]-2,3-dihydroindole-5-carboxylic acid
CID 79257375
1-(2,3-dimethylbutylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 64596792
1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 60759910
1-(2-methylbutylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 62691645

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid (CID 61205326) is 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid is CN(CC(F)(F)F)C(=O)N1CCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is YLKLENIXPUQOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-17(7-13(14,15)16)12(21)18-5-4-8-6-9(11(19)20)2-3-10(8)18/h2-3,6H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid?
1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 61205326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).