3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one

C25H23F2NO3 — CID 73357078

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3c2ccc(F)c3F)cc1
InChIInChI=1S/C25H23F2NO3/c1-24(2,3)15-7-12-20(29)18(13-15)25(14-5-8-16(31-4)9-6-14)17-10-11-19(26)21(27)22(17)28-23(25)30/h5-13,29H,1-4H3,(H,28,30)
InChIKeyYLFTWMNAJHQTJY-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.26
Rot. Bonds3

About 3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one

3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one (PubChem CID 73357078) has the molecular formula C25H23F2NO3 and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one
PubChem CID73357078
Molecular FormulaC25H23F2NO3
Molecular Weight423.46 g/mol
Exact Mass423.16
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3c2ccc(F)c3F)cc1
InChIInChI=1S/C25H23F2NO3/c1-24(2,3)15-7-12-20(29)18(13-15)25(14-5-8-16(31-4)9-6-14)17-10-11-19(26)21(27)22(17)28-23(25)30/h5-13,29H,1-4H3,(H,28,30)
InChIKeyYLFTWMNAJHQTJY-UHFFFAOYSA-N
XLogP5.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.26
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)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one (CID 73357078) is 3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one is COc1ccc(C2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3c2ccc(F)c3F)cc1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one?
The InChIKey is YLFTWMNAJHQTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO3/c1-24(2,3)15-7-12-20(29)18(13-15)25(14-5-8-16(31-4)9-6-14)17-10-11-19(26)21(27)22(17)28-23(25)30/h5-13,29H,1-4H3,(H,28,30).
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one has a molecular weight of 423.46 g/mol, XLogP of 5.26, 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)-6,7-difluoro-3-(4-methoxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 73357078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).