methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate

C17H10Cl2F3NO3 — CID 71616677

IUPACmethyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(F)(F)F)cc(-c3cccc(Cl)c3Cl)cc2n1O
InChIInChI=1S/C17H10Cl2F3NO3/c1-26-16(24)14-7-10-11(17(20,21)22)5-8(6-13(10)23(14)25)9-3-2-4-12(18)15(9)19/h2-7,25H,1H3
InChIKeyJZPNTWBGPORHFJ-UHFFFAOYSA-N
MW404.17 g/mol
LogP5.66
Rot. Bonds2

About methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate

methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate (PubChem CID 71616677) has the molecular formula C17H10Cl2F3NO3 and a molecular weight of 404.17 g/mol. Its IUPAC name is methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate
PubChem CID71616677
Molecular FormulaC17H10Cl2F3NO3
Molecular Weight404.17 g/mol
Exact Mass403.00
IUPAC Namemethyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(F)(F)F)cc(-c3cccc(Cl)c3Cl)cc2n1O
InChIInChI=1S/C17H10Cl2F3NO3/c1-26-16(24)14-7-10-11(17(20,21)22)5-8(6-13(10)23(14)25)9-3-2-4-12(18)15(9)19/h2-7,25H,1H3
InChIKeyJZPNTWBGPORHFJ-UHFFFAOYSA-N
XLogP5.66
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate
CID 15550269
1,2-dichloro-3-[4-iodo-3-(trifluoromethyl)phenyl]benzene
CID 134617667
methyl 4-chloro-1-methylindole-2-carboxylate
CID 4777691
1-hydroxy-4-(trifluoromethyl)indole-2-carboxylic acid
CID 51354283
methyl 2-(2,3-dichlorophenyl)-4,5-difluorobenzoate
CID 119016274
methyl 2-(2,3-dichlorophenyl)-4-fluorobenzoate
CID 134617679
methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate
CID 162538485
methyl 6-(2,4-dichlorophenyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)indole-2-carboxylate
CID 71616331
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134636767
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
4,7-dichloro-2-methoxycarbonylindole-1-carboxylic acid
CID 129249776

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate?
The IUPAC name of methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate (CID 71616677) is methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate.
What is the SMILES notation for methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate?
The canonical SMILES for methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate is COC(=O)c1cc2c(C(F)(F)F)cc(-c3cccc(Cl)c3Cl)cc2n1O.
What is the InChIKey of methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate?
The InChIKey is JZPNTWBGPORHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3NO3/c1-26-16(24)14-7-10-11(17(20,21)22)5-8(6-13(10)23(14)25)9-3-2-4-12(18)15(9)19/h2-7,25H,1H3.
What are the key properties of methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate?
methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate has a molecular weight of 404.17 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,3-dichlorophenyl)-1-hydroxy-4-(trifluoromethyl)indole-2-carboxylate is sourced from PubChem (CID 71616677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).