methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate

C20H17ClF3NO2 — CID 151020251

IUPACmethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate
SMILES[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H17ClF3NO2/c1-3-25-16(9-12-4-6-15(21)11-17(12)20(22,23)24)10-14-8-13(19(26)27-2)5-7-18(14)25/h4-8,10-11H,3,9H2,1-2H3/i1D3,3D2
InChIKeyLXXMMXDEPIYXSX-WNWXXORZSA-N
MW400.84 g/mol
LogP5.71
Rot. Bonds5

About methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate

methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate (PubChem CID 151020251) has the molecular formula C20H17ClF3NO2 and a molecular weight of 400.84 g/mol. Its IUPAC name is methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate
PubChem CID151020251
Molecular FormulaC20H17ClF3NO2
Molecular Weight400.84 g/mol
Exact Mass400.12
IUPAC Namemethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate
SMILES[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H17ClF3NO2/c1-3-25-16(9-12-4-6-15(21)11-17(12)20(22,23)24)10-14-8-13(19(26)27-2)5-7-18(14)25/h4-8,10-11H,3,9H2,1-2H3/i1D3,3D2
InChIKeyLXXMMXDEPIYXSX-WNWXXORZSA-N
XLogP5.71
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.84
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-propan-2-ylindole-5-carboxylate
CID 130432663
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(2-fluoroethyl)-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentadeuterioethylsulfonyl)phenyl]ethyl]indole-5-carboxamide
CID 154995517
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-2,2-dideuterio-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 142543379
methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate
CID 175274451
2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol
CID 150752517
methyl 4-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-nitropropyl]-3-hydroxybenzoate
CID 155716097
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 146590107
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole
CID 175606423
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-(1,1,2,2-tetrahydroxyethyl)indole-5-carboxamide
CID 138475669
2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 154995509
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate?
The IUPAC name of methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate (CID 151020251) is methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate is [2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate?
The InChIKey is LXXMMXDEPIYXSX-WNWXXORZSA-N. The full InChI is InChI=1S/C20H17ClF3NO2/c1-3-25-16(9-12-4-6-15(21)11-17(12)20(22,23)24)10-14-8-13(19(26)27-2)5-7-18(14)25/h4-8,10-11H,3,9H2,1-2H3/i1D3,3D2.
What are the key properties of methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate?
methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate has a molecular weight of 400.84 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate is sourced from PubChem (CID 151020251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).