(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one

C22H14ClF4NO2 — CID 139255434

IUPAC(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one
SMILESO=C1N(Cc2ccc(F)cc2)c2ccc(Cl)cc2[C@]1(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14ClF4NO2/c23-16-7-10-19-18(11-16)21(30,14-3-5-15(6-4-14)22(25,26)27)20(29)28(19)12-13-1-8-17(24)9-2-13/h1-11,30H,12H2/t21-/m1/s1
InChIKeyVMCWAWGSFTUOFH-OAQYLSRUSA-N
MW435.80 g/mol
LogP5.28
Rot. Bonds3

About (3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one

(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one (PubChem CID 139255434) has the molecular formula C22H14ClF4NO2 and a molecular weight of 435.80 g/mol. Its IUPAC name is (3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one
PubChem CID139255434
Molecular FormulaC22H14ClF4NO2
Molecular Weight435.80 g/mol
Exact Mass435.06
IUPAC Name(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one
SMILESO=C1N(Cc2ccc(F)cc2)c2ccc(Cl)cc2[C@]1(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14ClF4NO2/c23-16-7-10-19-18(11-16)21(30,14-3-5-15(6-4-14)22(25,26)27)20(29)28(19)12-13-1-8-17(24)9-2-13/h1-11,30H,12H2/t21-/m1/s1
InChIKeyVMCWAWGSFTUOFH-OAQYLSRUSA-N
XLogP5.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.80
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide
CID 178048080
5-ethyl-5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 46644860
(3S)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 95095514
3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one
CID 12004244
1-benzyl-3-(5-bromo-1H-indol-3-yl)-5-chloro-3-hydroxyindol-2-one
CID 118710088
N-(4-fluorophenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016547
(2R)-3-(2-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186813
3-(1,3-benzothiazol-6-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 12004221
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(3S)-1-benzyl-6-chloro-3-hydroxy-3-[(3R)-1-methyl-2-oxo-5-(trifluoromethyl)-3H-indol-3-yl]indol-2-one
CID 102346099
1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one
CID 138984763
(2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 98423654

Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The IUPAC name of (3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one (CID 139255434) is (3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one.
What is the SMILES notation for (3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The canonical SMILES for (3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one is O=C1N(Cc2ccc(F)cc2)c2ccc(Cl)cc2[C@]1(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one?
The InChIKey is VMCWAWGSFTUOFH-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H14ClF4NO2/c23-16-7-10-19-18(11-16)21(30,14-3-5-15(6-4-14)22(25,26)27)20(29)28(19)12-13-1-8-17(24)9-2-13/h1-11,30H,12H2/t21-/m1/s1.
What are the key properties of (3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one?
(3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one has a molecular weight of 435.80 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]indol-2-one is sourced from PubChem (CID 139255434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).