ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate

C20H13Cl4F3N2O3 — CID 90072181

IUPACethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)NC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)[nH]c2cc1Cl
InChIInChI=1S/C20H13Cl4F3N2O3/c1-2-32-19(31)10-3-8-6-15(28-14(8)7-11(10)21)18(30)29-17(20(25,26)27)9-4-12(22)16(24)13(23)5-9/h3-7,17,28H,2H2,1H3,(H,29,30)
InChIKeyPGIFAWVLYAQOJP-UHFFFAOYSA-N
MW528.14 g/mol
LogP6.99
Rot. Bonds5

About ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate

ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate (PubChem CID 90072181) has the molecular formula C20H13Cl4F3N2O3 and a molecular weight of 528.14 g/mol. Its IUPAC name is ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate
PubChem CID90072181
Molecular FormulaC20H13Cl4F3N2O3
Molecular Weight528.14 g/mol
Exact Mass525.96
IUPAC Nameethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)NC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)[nH]c2cc1Cl
InChIInChI=1S/C20H13Cl4F3N2O3/c1-2-32-19(31)10-3-8-6-15(28-14(8)7-11(10)21)18(30)29-17(20(25,26)27)9-4-12(22)16(24)13(23)5-9/h3-7,17,28H,2H2,1H3,(H,29,30)
InChIKeyPGIFAWVLYAQOJP-UHFFFAOYSA-N
XLogP6.99
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.14
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate with MolForge

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Related Compounds

methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate
CID 88924409
6-chloro-2-N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-5-N-(1-cyanocyclopropyl)-1H-indole-2,5-dicarboxamide
CID 88924523
1-ethyl-6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]indole-5-carboxylic acid
CID 90072294
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 166376573
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
6-propan-2-yl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 141437359
ethyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]pentanoate
CID 141106091
ethyl 2-[(6-fluoro-1H-indole-2-carbonyl)amino]propanoate
CID 16677025
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1H-indole-2,5-dicarboxamide
CID 162541480
ethyl 2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 89308636

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate?
The IUPAC name of ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate (CID 90072181) is ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate is CCOC(=O)c1cc2cc(C(=O)NC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)[nH]c2cc1Cl.
What is the InChIKey of ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate?
The InChIKey is PGIFAWVLYAQOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl4F3N2O3/c1-2-32-19(31)10-3-8-6-15(28-14(8)7-11(10)21)18(30)29-17(20(25,26)27)9-4-12(22)16(24)13(23)5-9/h3-7,17,28H,2H2,1H3,(H,29,30).
What are the key properties of ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate?
ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate has a molecular weight of 528.14 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 90072181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).