3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one

C27H22N2O2 — CID 22755094

IUPAC3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
SMILESCc1[nH]c2ccccc2c1C1(c2c(C)n(C)c3ccccc23)OC(=O)c2ccccc21
InChIInChI=1S/C27H22N2O2/c1-16-24(19-11-5-8-14-22(19)28-16)27(21-13-7-4-10-18(21)26(30)31-27)25-17(2)29(3)23-15-9-6-12-20(23)25/h4-15,28H,1-3H3
InChIKeyMLJCAUJSTUJCIN-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.74
Rot. Bonds2

About 3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one

3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one (PubChem CID 22755094) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
PubChem CID22755094
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
SMILESCc1[nH]c2ccccc2c1C1(c2c(C)n(C)c3ccccc23)OC(=O)c2ccccc21
InChIInChI=1S/C27H22N2O2/c1-16-24(19-11-5-8-14-22(19)28-16)27(21-13-7-4-10-18(21)26(30)31-27)25-17(2)29(3)23-15-9-6-12-20(23)25/h4-15,28H,1-3H3
InChIKeyMLJCAUJSTUJCIN-UHFFFAOYSA-N
XLogP5.74
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one (CID 22755094) is 3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one is Cc1[nH]c2ccccc2c1C1(c2c(C)n(C)c3ccccc23)OC(=O)c2ccccc21.
What is the InChIKey of 3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
The InChIKey is MLJCAUJSTUJCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-16-24(19-11-5-8-14-22(19)28-16)27(21-13-7-4-10-18(21)26(30)31-27)25-17(2)29(3)23-15-9-6-12-20(23)25/h4-15,28H,1-3H3.
What are the key properties of 3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one?
3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one has a molecular weight of 406.49 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 22755094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).