1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid

C12H10F3NO4 — CID 61170398

IUPAC1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN2C(=O)OCC(F)(F)F
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)6-20-11(19)16-4-3-7-5-8(10(17)18)1-2-9(7)16/h1-2,5H,3-4,6H2,(H,17,18)
InChIKeyHBEKQHMVOXUNKX-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.45
Rot. Bonds2

About 1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid

1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid (PubChem CID 61170398) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
PubChem CID61170398
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN2C(=O)OCC(F)(F)F
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)6-20-11(19)16-4-3-7-5-8(10(17)18)1-2-9(7)16/h1-2,5H,3-4,6H2,(H,17,18)
InChIKeyHBEKQHMVOXUNKX-UHFFFAOYSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 63404851
1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61205326
2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate
CID 156703137
2,2-dimethylpropyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,3-dihydroindole-1-carboxylate
CID 58708198
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 60759910
1-[1-(aminomethyl)cyclobutanecarbonyl]-2,3-dihydroindole-5-carboxylic acid
CID 115448261
1-(piperidine-1-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61181121
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
1-(1-aminocyclopentanecarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61159437
1-[2-(tert-butylamino)acetyl]-2,3-dihydroindole-5-carboxylic acid
CID 79257375
1-[methyl(propyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61195869

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid (CID 61170398) is 1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CCN2C(=O)OCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is HBEKQHMVOXUNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)6-20-11(19)16-4-3-7-5-8(10(17)18)1-2-9(7)16/h1-2,5H,3-4,6H2,(H,17,18).
What are the key properties of 1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid?
1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 289.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 61170398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).