3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one

C42H44N8O2 — CID 158804261

IUPAC3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one
SMILESCN(C)C1(C)C(=O)N(Cc2ccc(-c3cnn(C)c3)cc2)c2ccccc21.Cn1cc(-c2ccc(CN3C(=O)C(C)(N)c4ccccc43)cc2)cn1
InChIInChI=1S/C22H24N4O.C20H20N4O/c1-22(24(2)3)19-7-5-6-8-20(19)26(21(22)27)14-16-9-11-17(12-10-16)18-13-23-25(4)15-18;1-20(21)17-5-3-4-6-18(17)24(19(20)25)12-14-7-9-15(10-8-14)16-11-22-23(2)13-16/h5-13,15H,14H2,1-4H3;3-11,13H,12,21H2,1-2H3
InChIKeyITWGMHMEFAFMBM-UHFFFAOYSA-N
MW692.87 g/mol
LogP6.22
Rot. Bonds7

About 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one

3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one (PubChem CID 158804261) has the molecular formula C42H44N8O2 and a molecular weight of 692.87 g/mol. Its IUPAC name is 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one
PubChem CID158804261
Molecular FormulaC42H44N8O2
Molecular Weight692.87 g/mol
Exact Mass692.36
IUPAC Name3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one
SMILESCN(C)C1(C)C(=O)N(Cc2ccc(-c3cnn(C)c3)cc2)c2ccccc21.Cn1cc(-c2ccc(CN3C(=O)C(C)(N)c4ccccc43)cc2)cn1
InChIInChI=1S/C22H24N4O.C20H20N4O/c1-22(24(2)3)19-7-5-6-8-20(19)26(21(22)27)14-16-9-11-17(12-10-16)18-13-23-25(4)15-18;1-20(21)17-5-3-4-6-18(17)24(19(20)25)12-14-7-9-15(10-8-14)16-11-22-23(2)13-16/h5-13,15H,14H2,1-4H3;3-11,13H,12,21H2,1-2H3
InChIKeyITWGMHMEFAFMBM-UHFFFAOYSA-N
XLogP6.22
TPSA105.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one with MolForge

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Related Compounds

4-[2-[[(1R)-2-[5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
CID 156017474
3-amino-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-indol-2-one
CID 71540044
1-(2-fluoro-4-(1-Methyl-1H-pyrazol-4-yl)benzyl)-1'-Methylspiro[indoline-3,3'-pyrrolidin]-2-one
CID 71570627
1'-Cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570776
1'-Ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570919
1'-(Cyclohexanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71571064
1'-Cyclopentyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71718834
3-(Dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one
CID 71540145
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570628
1'-Methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,2'-pyrrolidine]-2-one
CID 71570772
1'-Acetyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71571062
US11274090, Example 152 Isomer 1
CID 139426153

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one?
The IUPAC name of 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one (CID 158804261) is 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one.
What is the SMILES notation for 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one?
The canonical SMILES for 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one is CN(C)C1(C)C(=O)N(Cc2ccc(-c3cnn(C)c3)cc2)c2ccccc21.Cn1cc(-c2ccc(CN3C(=O)C(C)(N)c4ccccc43)cc2)cn1.
What is the InChIKey of 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one?
The InChIKey is ITWGMHMEFAFMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.C20H20N4O/c1-22(24(2)3)19-7-5-6-8-20(19)26(21(22)27)14-16-9-11-17(12-10-16)18-13-23-25(4)15-18;1-20(21)17-5-3-4-6-18(17)24(19(20)25)12-14-7-9-15(10-8-14)16-11-22-23(2)13-16/h5-13,15H,14H2,1-4H3;3-11,13H,12,21H2,1-2H3.
What are the key properties of 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one?
3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one has a molecular weight of 692.87 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one;3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 158804261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).