methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate

C18H12ClF4NO3 — CID 70000470

IUPACmethyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate
SMILESCOC(=O)c1cc2c(F)c(O)ccc2n1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF4NO3/c1-27-17(26)14-7-10-13(4-5-15(25)16(10)20)24(14)8-9-2-3-12(19)11(6-9)18(21,22)23/h2-7,25H,8H2,1H3
InChIKeyXQBCIUWYOUEKQK-UHFFFAOYSA-N
MW401.74 g/mol
LogP4.99
Rot. Bonds3

About methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate

methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate (PubChem CID 70000470) has the molecular formula C18H12ClF4NO3 and a molecular weight of 401.74 g/mol. Its IUPAC name is methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate
PubChem CID70000470
Molecular FormulaC18H12ClF4NO3
Molecular Weight401.74 g/mol
Exact Mass401.04
IUPAC Namemethyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate
SMILESCOC(=O)c1cc2c(F)c(O)ccc2n1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF4NO3/c1-27-17(26)14-7-10-13(4-5-15(25)16(10)20)24(14)8-9-2-3-12(19)11(6-9)18(21,22)23/h2-7,25H,8H2,1H3
InChIKeyXQBCIUWYOUEKQK-UHFFFAOYSA-N
XLogP4.99
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.74
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate
CID 146173969
methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 158948846
methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate
CID 15550269
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716
methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
CID 135358870
methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate
CID 15678784
4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid;methyl 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
CID 158294300
methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 73294103
ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22311024
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea
CID 147285009

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate?
The IUPAC name of methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate (CID 70000470) is methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate?
The canonical SMILES for methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate is COC(=O)c1cc2c(F)c(O)ccc2n1Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate?
The InChIKey is XQBCIUWYOUEKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4NO3/c1-27-17(26)14-7-10-13(4-5-15(25)16(10)20)24(14)8-9-2-3-12(19)11(6-9)18(21,22)23/h2-7,25H,8H2,1H3.
What are the key properties of methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate?
methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate has a molecular weight of 401.74 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-fluoro-5-hydroxyindole-2-carboxylate is sourced from PubChem (CID 70000470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).