(3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid

C10H7F3N2O3 — CID 131872457

IUPAC(3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)C(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)4-1-2-5-6(3-4)15-7(16)9(5,14)8(17)18/h1-3H,14H2,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyLFCFVGYRJDSYEY-SECBINFHSA-N
MW260.17 g/mol
LogP0.90
Rot. Bonds1

About (3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid

(3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid (PubChem CID 131872457) has the molecular formula C10H7F3N2O3 and a molecular weight of 260.17 g/mol. Its IUPAC name is (3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid
PubChem CID131872457
Molecular FormulaC10H7F3N2O3
Molecular Weight260.17 g/mol
Exact Mass260.04
IUPAC Name(3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)C(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)4-1-2-5-6(3-4)15-7(16)9(5,14)8(17)18/h1-3H,14H2,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyLFCFVGYRJDSYEY-SECBINFHSA-N
XLogP0.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one
CID 164519580
(3S)-3-methyl-3-pyridin-4-yl-6-(trifluoromethyl)-1H-indol-2-one
CID 162358151
3-(benzylamino)-3-methyl-6-(trifluoromethyl)-1H-indol-2-one
CID 122390604
6-(trifluoromethyl)spiro[1H-indole-3,4'-oxane]-2-one
CID 125421520
3-(4,5-dichloro-2-hydroxyphenyl)-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
CID 10970879
(3S)-3-(5-chloro-2-hydroxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 122490665
3-(5-chloro-2-hydroxy-3-iodophenyl)-3-hydroxy-6-(trifluoromethyl)-1H-indol-2-one
CID 11145115
3-(5-chloro-2-methylsulfanylphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 18412763
(3R)-3-(5-chloro-2-hydroxyphenyl)-3-ethyl-6-(trifluoromethyl)-1H-indol-2-one
CID 178002990
2-[3-oxo-7-(trifluoromethyl)-2,4-dihydro-1H-quinoxalin-2-yl]acetic acid
CID 82184609
1-[2,4-bis(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 138110947
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid?
The IUPAC name of (3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid (CID 131872457) is (3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for (3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for (3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid is N[C@@]1(C(=O)O)C(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid?
The InChIKey is LFCFVGYRJDSYEY-SECBINFHSA-N. The full InChI is InChI=1S/C10H7F3N2O3/c11-10(12,13)4-1-2-5-6(3-4)15-7(16)9(5,14)8(17)18/h1-3H,14H2,(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid?
(3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid has a molecular weight of 260.17 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-2-oxo-6-(trifluoromethyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 131872457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).