4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile

C28H23FN2O2 — CID 139259113

IUPAC4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@@]2([C@H]3CCC(=O)C3)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C28H23FN2O2/c29-23-12-9-21(10-13-23)18-31-26-4-2-1-3-25(26)28(27(31)33,22-11-14-24(32)15-22)16-19-5-7-20(17-30)8-6-19/h1-10,12-13,22H,11,14-16,18H2/t22-,28-/m0/s1
InChIKeyFJDBLGFCGIJVCL-DWACAAAGSA-N
MW438.50 g/mol
LogP5.09
Rot. Bonds5

About 4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile

4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile (PubChem CID 139259113) has the molecular formula C28H23FN2O2 and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile
PubChem CID139259113
Molecular FormulaC28H23FN2O2
Molecular Weight438.50 g/mol
Exact Mass438.17
IUPAC Name4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@@]2([C@H]3CCC(=O)C3)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C28H23FN2O2/c29-23-12-9-21(10-13-23)18-31-26-4-2-1-3-25(26)28(27(31)33,22-11-14-24(32)15-22)16-19-5-7-20(17-30)8-6-19/h1-10,12-13,22H,11,14-16,18H2/t22-,28-/m0/s1
InChIKeyFJDBLGFCGIJVCL-DWACAAAGSA-N
XLogP5.09
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 26413998
3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17138860
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(pyridin-4-ylmethyl)indol-2-one
CID 7328364
4-[(4-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]benzonitrile
CID 3936185
tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 146405691
1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one
CID 102334281
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
CID 42587326
3-[[(3S)-3-(3-fluorophenyl)-3-hydroxy-2-oxoindol-1-yl]methyl]benzonitrile
CID 95095371
1'-[(4-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)spiro[3H-pyridine-2,3'-indole]-2',6-dione
CID 156772233
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53247543

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile (CID 139259113) is 4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile is N#Cc1ccc(C[C@@]2([C@H]3CCC(=O)C3)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc1.
What is the InChIKey of 4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile?
The InChIKey is FJDBLGFCGIJVCL-DWACAAAGSA-N. The full InChI is InChI=1S/C28H23FN2O2/c29-23-12-9-21(10-13-23)18-31-26-4-2-1-3-25(26)28(27(31)33,22-11-14-24(32)15-22)16-19-5-7-20(17-30)8-6-19/h1-10,12-13,22H,11,14-16,18H2/t22-,28-/m0/s1.
What are the key properties of 4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile?
4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile has a molecular weight of 438.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile is sourced from PubChem (CID 139259113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).