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

C13H13F3N2O3 — CID 61206066

IUPAC(2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C13H13F3N2O3/c1-17(7-13(14,15)16)12(21)18-9-5-3-2-4-8(9)6-10(18)11(19)20/h2-5,10H,6-7H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyUUZKSDVMQUGLGV-JTQLQIEISA-N
MW302.25 g/mol
LogP2.12
Rot. Bonds2

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

(2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 61206066) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is (2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID61206066
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name(2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C13H13F3N2O3/c1-17(7-13(14,15)16)12(21)18-9-5-3-2-4-8(9)6-10(18)11(19)20/h2-5,10H,6-7H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyUUZKSDVMQUGLGV-JTQLQIEISA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[2-(dimethylamino)ethyl-methylcarbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 63699600
(2S)-1-[cyclopropylmethyl(methyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61207294
(2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103955199
(2S)-1-[cyclobutylmethyl(methyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 62856962
1-[methyl(2-methylbutan-2-yl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 63957255
1-[methyl(3-methylbutan-2-yl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61202892
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 79264391
(2S)-1-[1-methoxypropan-2-yl(methyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61452466
1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 63227411
(2S)-1-[ethyl(2-hydroxyethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61208806
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid (CID 61206066) is (2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid is CN(CC(F)(F)F)C(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is UUZKSDVMQUGLGV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-17(7-13(14,15)16)12(21)18-9-5-3-2-4-8(9)6-10(18)11(19)20/h2-5,10H,6-7H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 61206066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).