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

C35H44N2O3 — CID 121289615

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 Name: 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one
• PubChem CID: 121289615
• Molecular Formula: C35H44N2O3
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.34
• IUPAC Name: 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one
• SMILES: CC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCCC3)C(=O)Nc3ccccc32)c1
• InChI: 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)
• InChIKey: AQUZOXYKPNUEKU-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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).