methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C14H12ClF3N2O4 — CID 540030

IUPACmethyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(CC1(Cl)C(=O)Nc2ccccc21)NC(=O)C(F)(F)F
InChIInChI=1S/C14H12ClF3N2O4/c1-24-10(21)9(20-12(23)14(16,17)18)6-13(15)7-4-2-3-5-8(7)19-11(13)22/h2-5,9H,6H2,1H3,(H,19,22)(H,20,23)
InChIKeyXHCQIUFAWJOLAI-UHFFFAOYSA-N
MW364.71 g/mol
LogP1.68
Rot. Bonds4

About methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 540030) has the molecular formula C14H12ClF3N2O4 and a molecular weight of 364.71 g/mol. Its IUPAC name is methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID540030
Molecular FormulaC14H12ClF3N2O4
Molecular Weight364.71 g/mol
Exact Mass364.04
IUPAC Namemethyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(CC1(Cl)C(=O)Nc2ccccc21)NC(=O)C(F)(F)F
InChIInChI=1S/C14H12ClF3N2O4/c1-24-10(21)9(20-12(23)14(16,17)18)6-13(15)7-4-2-3-5-8(7)19-11(13)22/h2-5,9H,6H2,1H3,(H,19,22)(H,20,23)
InChIKeyXHCQIUFAWJOLAI-UHFFFAOYSA-N
XLogP1.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.71
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 540030) is methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)C(CC1(Cl)C(=O)Nc2ccccc21)NC(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is XHCQIUFAWJOLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O4/c1-24-10(21)9(20-12(23)14(16,17)18)6-13(15)7-4-2-3-5-8(7)19-11(13)22/h2-5,9H,6H2,1H3,(H,19,22)(H,20,23).
What are the key properties of methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 364.71 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 540030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).