methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate

C20H15Cl2F3N2O3 — CID 130408188

IUPACmethyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)c2[nH]c3ccc(Cl)c(Cl)c3c2C)C(F)(F)F)cc1
InChIInChI=1S/C20H15Cl2F3N2O3/c1-9-14-13(8-7-12(21)15(14)22)26-16(9)18(28)27-17(20(23,24)25)10-3-5-11(6-4-10)19(29)30-2/h3-8,17,26H,1-2H3,(H,27,28)
InChIKeyYLXLSFAXTVBIFS-UHFFFAOYSA-N
MW459.25 g/mol
LogP5.60
Rot. Bonds4

About methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate

methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate (PubChem CID 130408188) has the molecular formula C20H15Cl2F3N2O3 and a molecular weight of 459.25 g/mol. Its IUPAC name is methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate
PubChem CID130408188
Molecular FormulaC20H15Cl2F3N2O3
Molecular Weight459.25 g/mol
Exact Mass458.04
IUPAC Namemethyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)c2[nH]c3ccc(Cl)c(Cl)c3c2C)C(F)(F)F)cc1
InChIInChI=1S/C20H15Cl2F3N2O3/c1-9-14-13(8-7-12(21)15(14)22)26-16(9)18(28)27-17(20(23,24)25)10-3-5-11(6-4-10)19(29)30-2/h3-8,17,26H,1-2H3,(H,27,28)
InChIKeyYLXLSFAXTVBIFS-UHFFFAOYSA-N
XLogP5.60
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.25
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate?
The IUPAC name of methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate (CID 130408188) is methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate?
The canonical SMILES for methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate is COC(=O)c1ccc(C(NC(=O)c2[nH]c3ccc(Cl)c(Cl)c3c2C)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate?
The InChIKey is YLXLSFAXTVBIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O3/c1-9-14-13(8-7-12(21)15(14)22)26-16(9)18(28)27-17(20(23,24)25)10-3-5-11(6-4-10)19(29)30-2/h3-8,17,26H,1-2H3,(H,27,28).
What are the key properties of methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate?
methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate has a molecular weight of 459.25 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]-2,2,2-trifluoroethyl]benzoate is sourced from PubChem (CID 130408188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).