1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid

C21H16Cl3F3N2O3 — CID 90072294

IUPAC1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid
SMILESCCn1c(C(=O)NC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc2cc(C(=O)O)c(C)cc21
InChIInChI=1S/C21H16Cl3F3N2O3/c1-3-29-15-4-9(2)12(20(31)32)5-10(15)8-16(29)19(30)28-18(21(25,26)27)11-6-13(22)17(24)14(23)7-11/h4-8,18H,3H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyAUHXXPYXZALVGG-UHFFFAOYSA-N
MW507.72 g/mol
LogP6.66
Rot. Bonds5

About 1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid

1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid (PubChem CID 90072294) has the molecular formula C21H16Cl3F3N2O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is 1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid
PubChem CID90072294
Molecular FormulaC21H16Cl3F3N2O3
Molecular Weight507.72 g/mol
Exact Mass506.02
IUPAC Name1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid
SMILESCCn1c(C(=O)NC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc2cc(C(=O)O)c(C)cc21
InChIInChI=1S/C21H16Cl3F3N2O3/c1-3-29-15-4-9(2)12(20(31)32)5-10(15)8-16(29)19(30)28-18(21(25,26)27)11-6-13(22)17(24)14(23)7-11/h4-8,18H,3H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyAUHXXPYXZALVGG-UHFFFAOYSA-N
XLogP6.66
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid?
The IUPAC name of 1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid (CID 90072294) is 1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid is CCn1c(C(=O)NC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc2cc(C(=O)O)c(C)cc21.
What is the InChIKey of 1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid?
The InChIKey is AUHXXPYXZALVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3F3N2O3/c1-3-29-15-4-9(2)12(20(31)32)5-10(15)8-16(29)19(30)28-18(21(25,26)27)11-6-13(22)17(24)14(23)7-11/h4-8,18H,3H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid?
1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid has a molecular weight of 507.72 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid is sourced from PubChem (CID 90072294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).