(2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate

C11H7F3N2O3 — CID 87263014

IUPAC(2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate
SMILESNn1c(C(=O)OC(=O)C(F)(F)F)cc2ccccc21
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)10(18)19-9(17)8-5-6-3-1-2-4-7(6)16(8)15/h1-5H,15H2
InChIKeyBUQAXFUCUCNPBQ-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.60
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate

(2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate (PubChem CID 87263014) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate
PubChem CID87263014
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name(2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate
SMILESNn1c(C(=O)OC(=O)C(F)(F)F)cc2ccccc21
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)10(18)19-9(17)8-5-6-3-1-2-4-7(6)16(8)15/h1-5H,15H2
InChIKeyBUQAXFUCUCNPBQ-UHFFFAOYSA-N
XLogP1.60
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2,2,2-trifluoroacetyl)amino]indole-2-carboxylate
CID 119084453
1-(trifluoromethyl)indole-2-carboxamide
CID 141282028
1-(trifluoromethylsulfonyloxy)indole-2-carboxylic acid
CID 91329535
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
ethyl 1-(difluoromethyl)indole-2-carboxylate
CID 56618852
propan-2-yl 1-(2-hydroxy-3-oxo-3-propan-2-yloxypropyl)indole-2-carboxylate
CID 174855601
3-acetyl-1-aminoquinolin-2-one
CID 166438686
methyl 1-methylindole-2-carboperoxoate
CID 140791750
(2,2,2-trifluoroacetyl) furan-2-carboxylate
CID 91700684
1-(dimethylamino)indole-2-carboxamide
CID 154319085
1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide
CID 161133236
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate (CID 87263014) is (2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate is Nn1c(C(=O)OC(=O)C(F)(F)F)cc2ccccc21.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate?
The InChIKey is BUQAXFUCUCNPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)10(18)19-9(17)8-5-6-3-1-2-4-7(6)16(8)15/h1-5H,15H2.
What are the key properties of (2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate?
(2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate has a molecular weight of 272.18 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-aminoindole-2-carboxylate is sourced from PubChem (CID 87263014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).