2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one

C64H50F5N7O3 — CID 159301100

IUPAC2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4ccccc4C3=O)c(C(F)(F)F)c2)cn1.Cn1ccc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21.O=C1c2ccccc2CN1Cc1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C24H19FN2O.C20H16F3N3O.C20H15FN2O/c1-26-11-10-16-6-7-18(13-23(16)26)17-8-9-20(22(25)12-17)15-27-14-19-4-2-3-5-21(19)24(27)28;1-25-10-16(9-24-25)13-6-7-15(18(8-13)20(21,22)23)12-26-11-14-4-2-3-5-17(14)19(26)27;21-19-11-15(14-7-9-22-10-8-14)5-6-17(19)13-23-12-16-3-1-2-4-18(16)20(23)24/h2-13H,14-15H2,1H3;2-10H,11-12H2,1H3;1-11H,12-13H2
InChIKeyLBIQDXZYJVUTRO-UHFFFAOYSA-N
MW1060.14 g/mol
LogP13.45
Rot. Bonds9

About 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one

2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 159301100) has the molecular formula C64H50F5N7O3 and a molecular weight of 1060.14 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID159301100
Molecular FormulaC64H50F5N7O3
Molecular Weight1060.14 g/mol
Exact Mass1059.39
IUPAC Name2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4ccccc4C3=O)c(C(F)(F)F)c2)cn1.Cn1ccc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21.O=C1c2ccccc2CN1Cc1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C24H19FN2O.C20H16F3N3O.C20H15FN2O/c1-26-11-10-16-6-7-18(13-23(16)26)17-8-9-20(22(25)12-17)15-27-14-19-4-2-3-5-21(19)24(27)28;1-25-10-16(9-24-25)13-6-7-15(18(8-13)20(21,22)23)12-26-11-14-4-2-3-5-17(14)19(26)27;21-19-11-15(14-7-9-22-10-8-14)5-6-17(19)13-23-12-16-3-1-2-4-18(16)20(23)24/h2-13H,14-15H2,1H3;2-10H,11-12H2,1H3;1-11H,12-13H2
InChIKeyLBIQDXZYJVUTRO-UHFFFAOYSA-N
XLogP13.45
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.14
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-{19-methyl-14-oxo-3-propyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-7-yl}urea
CID 44418364
7-Acetyl-19-methyl-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 44453150
7-Acetyl-3-butyl-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 44453151
7-Acetyl-3,19-dimethyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 44453187
7-Acetyl-3-ethyl-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 44453188
3-Ethyl-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44453253
19-Methyl-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44453254
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
CID 146216736
6-[[2,6-difluoro-4-(2-methyl-2H-indazol-4-yl)phenyl]methyl]-6,7-dihydro-5H-Pyrrolo[3,4-b]pyridin-5-one
CID 71555143
2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one
CID 177374982
6-[2-[1-(cyclopentylmethyl)pyrazol-4-yl]quinolin-3-yl]-2-methyl-3H-isoindol-1-one
CID 177655088
US12473304, Example 95
CID 156828907

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one (CID 159301100) is 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one is Cn1cc(-c2ccc(CN3Cc4ccccc4C3=O)c(C(F)(F)F)c2)cn1.Cn1ccc2ccc(-c3ccc(CN4Cc5ccccc5C4=O)c(F)c3)cc21.O=C1c2ccccc2CN1Cc1ccc(-c2ccncc2)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is LBIQDXZYJVUTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O.C20H16F3N3O.C20H15FN2O/c1-26-11-10-16-6-7-18(13-23(16)26)17-8-9-20(22(25)12-17)15-27-14-19-4-2-3-5-21(19)24(27)28;1-25-10-16(9-24-25)13-6-7-15(18(8-13)20(21,22)23)12-26-11-14-4-2-3-5-17(14)19(26)27;21-19-11-15(14-7-9-22-10-8-14)5-6-17(19)13-23-12-16-3-1-2-4-18(16)20(23)24/h2-13H,14-15H2,1H3;2-10H,11-12H2,1H3;1-11H,12-13H2.
What are the key properties of 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 1060.14 g/mol, XLogP of 13.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(1-methylindol-6-yl)phenyl]methyl]-3H-isoindol-1-one;2-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3H-isoindol-1-one;2-[[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 159301100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).