6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide

C25H21Cl2F3N4O5 — CID 69132887

IUPAC6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(C(=O)C(F)(F)F)c2ccc(Cl)cc21.CNC(=O)Cn1cc(C(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C13H10ClF3N2O2.C12H11ClN2O3/c1-18-11(20)6-19-5-9(12(21)13(15,16)17)8-3-2-7(14)4-10(8)19;1-14-11(16)6-15-5-9(12(17)18)8-3-2-7(13)4-10(8)15/h2-5H,6H2,1H3,(H,18,20);2-5H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyPBSKUPBXEURSMV-UHFFFAOYSA-N
MW585.37 g/mol
LogP4.52
Rot. Bonds6

About 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide

6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide (PubChem CID 69132887) has the molecular formula C25H21Cl2F3N4O5 and a molecular weight of 585.37 g/mol. Its IUPAC name is 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide
PubChem CID69132887
Molecular FormulaC25H21Cl2F3N4O5
Molecular Weight585.37 g/mol
Exact Mass584.08
IUPAC Name6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(C(=O)C(F)(F)F)c2ccc(Cl)cc21.CNC(=O)Cn1cc(C(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C13H10ClF3N2O2.C12H11ClN2O3/c1-18-11(20)6-19-5-9(12(21)13(15,16)17)8-3-2-7(14)4-10(8)19;1-14-11(16)6-15-5-9(12(17)18)8-3-2-7(13)4-10(8)15/h2-5H,6H2,1H3,(H,18,20);2-5H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyPBSKUPBXEURSMV-UHFFFAOYSA-N
XLogP4.52
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.37
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide?
The IUPAC name of 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide (CID 69132887) is 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide.
What is the SMILES notation for 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide?
The canonical SMILES for 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(C(=O)C(F)(F)F)c2ccc(Cl)cc21.CNC(=O)Cn1cc(C(=O)O)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide?
The InChIKey is PBSKUPBXEURSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2.C12H11ClN2O3/c1-18-11(20)6-19-5-9(12(21)13(15,16)17)8-3-2-7(14)4-10(8)19;1-14-11(16)6-15-5-9(12(17)18)8-3-2-7(13)4-10(8)15/h2-5H,6H2,1H3,(H,18,20);2-5H,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide?
6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide has a molecular weight of 585.37 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-(methylamino)-2-oxoethyl]indole-3-carboxylic acid;2-[6-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-methylacetamide is sourced from PubChem (CID 69132887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).