3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one

C25H21FN2O — CID 4304325

IUPAC3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2c2c(C)n(C)c3ccccc23)c(F)c1
InChIInChI=1S/C25H21FN2O/c1-15-12-13-22(20(26)14-15)28-24(17-8-4-5-9-18(17)25(28)29)23-16(2)27(3)21-11-7-6-10-19(21)23/h4-14,24H,1-3H3
InChIKeyWDSBTRNNDDXESM-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.68
Rot. Bonds2

About 3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one

3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one (PubChem CID 4304325) has the molecular formula C25H21FN2O and a molecular weight of 384.45 g/mol. Its IUPAC name is 3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one
PubChem CID4304325
Molecular FormulaC25H21FN2O
Molecular Weight384.45 g/mol
Exact Mass384.16
IUPAC Name3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2C(=O)c3ccccc3C2c2c(C)n(C)c3ccccc23)c(F)c1
InChIInChI=1S/C25H21FN2O/c1-15-12-13-22(20(26)14-15)28-24(17-8-4-5-9-18(17)25(28)29)23-16(2)27(3)21-11-7-6-10-19(21)23/h4-14,24H,1-3H3
InChIKeyWDSBTRNNDDXESM-UHFFFAOYSA-N
XLogP5.68
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one (CID 4304325) is 3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one is Cc1ccc(N2C(=O)c3ccccc3C2c2c(C)n(C)c3ccccc23)c(F)c1.
What is the InChIKey of 3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one?
The InChIKey is WDSBTRNNDDXESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O/c1-15-12-13-22(20(26)14-15)28-24(17-8-4-5-9-18(17)25(28)29)23-16(2)27(3)21-11-7-6-10-19(21)23/h4-14,24H,1-3H3.
What are the key properties of 3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one?
3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 384.45 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylindol-3-yl)-2-(2-fluoro-4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 4304325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).