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

C20H14Cl3F3N2O3 — CID 88924409

IUPACmethyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1cc2cc(C(=O)NC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)[nH]c2cc1C
InChIInChI=1S/C20H14Cl3F3N2O3/c1-8-3-14-9(4-11(8)19(30)31-2)7-15(27-14)18(29)28-17(20(24,25)26)10-5-12(21)16(23)13(22)6-10/h3-7,17,27H,1-2H3,(H,28,29)
InChIKeyUTCNSMMKUPVPLS-UHFFFAOYSA-N
MW493.70 g/mol
LogP6.26
Rot. Bonds4

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

methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate (PubChem CID 88924409) has the molecular formula C20H14Cl3F3N2O3 and a molecular weight of 493.70 g/mol. Its IUPAC name is methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate
PubChem CID88924409
Molecular FormulaC20H14Cl3F3N2O3
Molecular Weight493.70 g/mol
Exact Mass492.00
IUPAC Namemethyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1cc2cc(C(=O)NC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)[nH]c2cc1C
InChIInChI=1S/C20H14Cl3F3N2O3/c1-8-3-14-9(4-11(8)19(30)31-2)7-15(27-14)18(29)28-17(20(24,25)26)10-5-12(21)16(23)13(22)6-10/h3-7,17,27H,1-2H3,(H,28,29)
InChIKeyUTCNSMMKUPVPLS-UHFFFAOYSA-N
XLogP6.26
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 6-chloro-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate
CID 90072181
6-chloro-2-N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-5-N-(1-cyanocyclopropyl)-1H-indole-2,5-dicarboxamide
CID 88924523
methyl 5,6-dimethyl-1H-indole-2-carboxylate
CID 10867407
6-propan-2-yl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 141437359
2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1H-indole-2,5-dicarboxamide
CID 162541480
5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate
CID 160768064
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
6-methyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 110847855
methyl 2,5-dichloro-1H-pyrrole-3-carboxylate
CID 86688706
methyl 5,6-dihydroxy-1H-indole-2-carboxylate
CID 22162548
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]benzoate
CID 113207589
ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 166376573

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate (CID 88924409) is methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate is COC(=O)c1cc2cc(C(=O)NC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)[nH]c2cc1C.
What is the InChIKey of methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate?
The InChIKey is UTCNSMMKUPVPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F3N2O3/c1-8-3-14-9(4-11(8)19(30)31-2)7-15(27-14)18(29)28-17(20(24,25)26)10-5-12(21)16(23)13(22)6-10/h3-7,17,27H,1-2H3,(H,28,29).
What are the key properties of methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate?
methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate has a molecular weight of 493.70 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethyl]carbamoyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 88924409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).