6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid

C20H14ClF5N2O3 — CID 90072228

IUPAC6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid
SMILESCCn1c(C(=O)NC(c2ccc(F)c(F)c2)C(F)(F)F)cc2cc(C(=O)O)c(Cl)cc21
InChIInChI=1S/C20H14ClF5N2O3/c1-2-28-15-8-12(21)11(19(30)31)5-10(15)7-16(28)18(29)27-17(20(24,25)26)9-3-4-13(22)14(23)6-9/h3-8,17H,2H2,1H3,(H,27,29)(H,30,31)
InChIKeyRMPRLCNIXBNWTM-UHFFFAOYSA-N
MW460.79 g/mol
LogP5.32
Rot. Bonds5

About 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid

6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid (PubChem CID 90072228) has the molecular formula C20H14ClF5N2O3 and a molecular weight of 460.79 g/mol. Its IUPAC name is 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid
PubChem CID90072228
Molecular FormulaC20H14ClF5N2O3
Molecular Weight460.79 g/mol
Exact Mass460.06
IUPAC Name6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid
SMILESCCn1c(C(=O)NC(c2ccc(F)c(F)c2)C(F)(F)F)cc2cc(C(=O)O)c(Cl)cc21
InChIInChI=1S/C20H14ClF5N2O3/c1-2-28-15-8-12(21)11(19(30)31)5-10(15)7-16(28)18(29)27-17(20(24,25)26)9-3-4-13(22)14(23)6-9/h3-8,17H,2H2,1H3,(H,27,29)(H,30,31)
InChIKeyRMPRLCNIXBNWTM-UHFFFAOYSA-N
XLogP5.32
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid with MolForge

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Related Compounds

1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid
CID 90072294
[2-[[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethyl-6-methylindol-5-yl] hydrogen carbonate
CID 88924645
5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide
CID 86713979
5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
CID 118309663
5-N-(1-carbamoylcyclohexyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
CID 150453542
6-chloro-1-ethyl-5-N-propan-2-yl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide
CID 118287416
6-chloro-1-ethyl-5-N-propyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,3-b]pyridine-2,5-dicarboxamide
CID 118287420
1-(3,4-difluorophenyl)-N-ethyl-2,2,2-trifluoroethanamine
CID 43491310
6-chloro-5-N-cyclopropyl-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide;6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
CID 159204713
6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
CID 86713982
1-(5-chloro-1-ethylindol-2-yl)ethanone
CID 117121607
ethane;1-ethyl-5-propan-2-ylindole-2-carboxylic acid
CID 142207725

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid?
The IUPAC name of 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid (CID 90072228) is 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid?
The canonical SMILES for 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid is CCn1c(C(=O)NC(c2ccc(F)c(F)c2)C(F)(F)F)cc2cc(C(=O)O)c(Cl)cc21.
What is the InChIKey of 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid?
The InChIKey is RMPRLCNIXBNWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF5N2O3/c1-2-28-15-8-12(21)11(19(30)31)5-10(15)7-16(28)18(29)27-17(20(24,25)26)9-3-4-13(22)14(23)6-9/h3-8,17H,2H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid?
6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid has a molecular weight of 460.79 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid is sourced from PubChem (CID 90072228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).