2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C27H22F3N3O2 — CID 3979381

IUPAC2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(C2c3ccccc3C(=O)N2CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C
InChIInChI=1S/C27H22F3N3O2/c1-16-24(21-12-5-6-13-22(21)32(16)2)25-19-10-3-4-11-20(19)26(35)33(25)15-23(34)31-18-9-7-8-17(14-18)27(28,29)30/h3-14,25H,15H2,1-2H3,(H,31,34)
InChIKeyYQKPZWBWXCSSBK-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.69
Rot. Bonds4

About 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3979381) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID3979381
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(C2c3ccccc3C(=O)N2CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C
InChIInChI=1S/C27H22F3N3O2/c1-16-24(21-12-5-6-13-22(21)32(16)2)25-19-10-3-4-11-20(19)26(35)33(25)15-23(34)31-18-9-7-8-17(14-18)27(28,29)30/h3-14,25H,15H2,1-2H3,(H,31,34)
InChIKeyYQKPZWBWXCSSBK-UHFFFAOYSA-N
XLogP5.69
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 45147088
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 7346320
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide
CID 4667572
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 7338482
N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid
CID 163326811
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 3969400
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-propylacetamide
CID 3331200
2-(3-propanoylindol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1255387
N'-[2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]benzohydrazide
CID 3917586
4-(1-methyl-2-oxoquinolin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]butanamide
CID 20862014
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-prop-2-enylacetamide
CID 5025350

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 3979381) is 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1c(C2c3ccccc3C(=O)N2CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C.
What is the InChIKey of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YQKPZWBWXCSSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c1-16-24(21-12-5-6-13-22(21)32(16)2)25-19-10-3-4-11-20(19)26(35)33(25)15-23(34)31-18-9-7-8-17(14-18)27(28,29)30/h3-14,25H,15H2,1-2H3,(H,31,34).
What are the key properties of 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 477.49 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3979381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).