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

C35H44N2O3 — CID 121289615

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C35H44N2O3/c1-33(2,3)24-14-16-30(38)27(22-24)35(26-12-8-9-13-29(26)36-32(35)39)28-23-25(34(4,5)6)15-17-31(28)40-21-20-37-18-10-7-11-19-37/h8-9,12-17,22-23,38H,7,10-11,18-21H2,1-6H3,(H,36,39)
InChIKeyAQUZOXYKPNUEKU-UHFFFAOYSA-N
MW540.75 g/mol
LogP7.14
Rot. Bonds6

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

3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one (PubChem CID 121289615) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one
PubChem CID121289615
Molecular FormulaC35H44N2O3
Molecular Weight540.75 g/mol
Exact Mass540.34
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C35H44N2O3/c1-33(2,3)24-14-16-30(38)27(22-24)35(26-12-8-9-13-29(26)36-32(35)39)28-23-25(34(4,5)6)15-17-31(28)40-21-20-37-18-10-7-11-19-37/h8-9,12-17,22-23,38H,7,10-11,18-21H2,1-6H3,(H,36,39)
InChIKeyAQUZOXYKPNUEKU-UHFFFAOYSA-N
XLogP7.14
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 57.14
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)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one (CID 121289615) is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one is CC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCCC3)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The InChIKey is AQUZOXYKPNUEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O3/c1-33(2,3)24-14-16-30(38)27(22-24)35(26-12-8-9-13-29(26)36-32(35)39)28-23-25(34(4,5)6)15-17-31(28)40-21-20-37-18-10-7-11-19-37/h8-9,12-17,22-23,38H,7,10-11,18-21H2,1-6H3,(H,36,39).
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one has a molecular weight of 540.75 g/mol, XLogP of 7.14, 6 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)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one is sourced from PubChem (CID 121289615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).