3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one

C26H28N2O2 — CID 73349486

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one
SMILESCN(C)c1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C26H28N2O2/c1-25(2,3)18-12-15-23(29)21(16-18)26(17-10-13-19(14-11-17)28(4)5)20-8-6-7-9-22(20)27-24(26)30/h6-16,29H,1-5H3,(H,27,30)
InChIKeyXYRHPUWPPBFGJZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.04
Rot. Bonds3

About 3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one

3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one (PubChem CID 73349486) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one
PubChem CID73349486
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one
SMILESCN(C)c1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C26H28N2O2/c1-25(2,3)18-12-15-23(29)21(16-18)26(17-10-13-19(14-11-17)28(4)5)20-8-6-7-9-22(20)27-24(26)30/h6-16,29H,1-5H3,(H,27,30)
InChIKeyXYRHPUWPPBFGJZ-UHFFFAOYSA-N
XLogP5.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one (CID 73349486) is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one is CN(C)c1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one?
The InChIKey is XYRHPUWPPBFGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-25(2,3)18-12-15-23(29)21(16-18)26(17-10-13-19(14-11-17)28(4)5)20-8-6-7-9-22(20)27-24(26)30/h6-16,29H,1-5H3,(H,27,30).
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one has a molecular weight of 400.52 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-1H-indol-2-one is sourced from PubChem (CID 73349486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).