3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one

C26H27NO4 — CID 73353999

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C26H27NO4/c1-25(2,3)17-8-13-23(28)21(14-17)26(16-6-9-18(30-4)10-7-16)20-15-19(31-5)11-12-22(20)27-24(26)29/h6-15,28H,1-5H3,(H,27,29)
InChIKeyAQWXJINUVPQSDZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.99
Rot. Bonds4

About 3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one

3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one (PubChem CID 73353999) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one
PubChem CID73353999
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C26H27NO4/c1-25(2,3)17-8-13-23(28)21(14-17)26(16-6-9-18(30-4)10-7-16)20-15-19(31-5)11-12-22(20)27-24(26)29/h6-15,28H,1-5H3,(H,27,29)
InChIKeyAQWXJINUVPQSDZ-UHFFFAOYSA-N
XLogP4.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one (CID 73353999) is 3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one is COc1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccc(OC)cc32)cc1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one?
The InChIKey is AQWXJINUVPQSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-25(2,3)17-8-13-23(28)21(14-17)26(16-6-9-18(30-4)10-7-16)20-15-19(31-5)11-12-22(20)27-24(26)29/h6-15,28H,1-5H3,(H,27,29).
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one has a molecular weight of 417.51 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxyphenyl)-5-methoxy-3-(4-methoxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 73353999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).