[2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate

C12H9Cl3N2O3 — CID 139664215

IUPAC[2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate
SMILESNC(=O)Cc1[nH]c2ccccc2c1OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H9Cl3N2O3/c13-12(14,15)11(19)20-10-6-3-1-2-4-7(6)17-8(10)5-9(16)18/h1-4,17H,5H2,(H2,16,18)
InChIKeyVSAKVFBZWCKSOD-UHFFFAOYSA-N
MW335.57 g/mol
LogP2.47
Rot. Bonds3

About [2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate

[2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate (PubChem CID 139664215) has the molecular formula C12H9Cl3N2O3 and a molecular weight of 335.57 g/mol. Its IUPAC name is [2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate
PubChem CID139664215
Molecular FormulaC12H9Cl3N2O3
Molecular Weight335.57 g/mol
Exact Mass333.97
IUPAC Name[2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate
SMILESNC(=O)Cc1[nH]c2ccccc2c1OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H9Cl3N2O3/c13-12(14,15)11(19)20-10-6-3-1-2-4-7(6)17-8(10)5-9(16)18/h1-4,17H,5H2,(H2,16,18)
InChIKeyVSAKVFBZWCKSOD-UHFFFAOYSA-N
XLogP2.47
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.57
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-1H-indol-3-yl)acetamide
CID 21191872
3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate
CID 15174890
2-(5-chloro-3-propan-2-yl-1H-indol-2-yl)acetamide
CID 162663759
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
CID 15424486
2-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethoxy]acetamide
CID 106235822
2-(2-amino-2-oxoethyl)-4-hydroxy-1H-indole-3-carboxamide
CID 58280297
2-(sulfanylmethyl)-1H-indole-3-carboxylic acid
CID 158535283
(3-amino-1H-indol-2-yl)methanol
CID 133058888
2-(4-hydroxy-1H-indol-2-yl)acetamide
CID 139709684
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
9H-carbazole;carbonic acid
CID 67577328
ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 135003503

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate?
The IUPAC name of [2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate (CID 139664215) is [2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate.
What is the SMILES notation for [2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate?
The canonical SMILES for [2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate is NC(=O)Cc1[nH]c2ccccc2c1OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate?
The InChIKey is VSAKVFBZWCKSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O3/c13-12(14,15)11(19)20-10-6-3-1-2-4-7(6)17-8(10)5-9(16)18/h1-4,17H,5H2,(H2,16,18).
What are the key properties of [2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate?
[2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate has a molecular weight of 335.57 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-2-oxoethyl)-1H-indol-3-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 139664215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).