3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one

C25H28FNO3 — CID 17138860

IUPAC3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESCC(C)(C)C1CCC(=O)C(C2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)C1
InChIInChI=1S/C25H28FNO3/c1-24(2,3)17-10-13-22(28)20(14-17)25(30)19-6-4-5-7-21(19)27(23(25)29)15-16-8-11-18(26)12-9-16/h4-9,11-12,17,20,30H,10,13-15H2,1-3H3
InChIKeyIYEKJECYTDIWBW-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.59
Rot. Bonds3

About 3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one

3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 17138860) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID17138860
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Name3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESCC(C)(C)C1CCC(=O)C(C2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)C1
InChIInChI=1S/C25H28FNO3/c1-24(2,3)17-10-13-22(28)20(14-17)25(30)19-6-4-5-7-21(19)27(23(25)29)15-16-8-11-18(26)12-9-16/h4-9,11-12,17,20,30H,10,13-15H2,1-3H3
InChIKeyIYEKJECYTDIWBW-UHFFFAOYSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one (CID 17138860) is 3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one is CC(C)(C)C1CCC(=O)C(C2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)C1.
What is the InChIKey of 3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is IYEKJECYTDIWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-24(2,3)17-10-13-22(28)20(14-17)25(30)19-6-4-5-7-21(19)27(23(25)29)15-16-8-11-18(26)12-9-16/h4-9,11-12,17,20,30H,10,13-15H2,1-3H3.
What are the key properties of 3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one?
3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 409.50 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 17138860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).