3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one

C34H42N2O4 — CID 121289616

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C34H42N2O4/c1-32(2,3)23-11-13-29(37)26(21-23)34(25-9-7-8-10-28(25)35-31(34)38)27-22-24(33(4,5)6)12-14-30(27)40-20-17-36-15-18-39-19-16-36/h7-14,21-22,37H,15-20H2,1-6H3,(H,35,38)
InChIKeyUHHXWGJPYKHDCU-UHFFFAOYSA-N
MW542.72 g/mol
LogP5.98
Rot. Bonds6

About 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one

3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one (PubChem CID 121289616) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one
PubChem CID121289616
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C34H42N2O4/c1-32(2,3)23-11-13-29(37)26(21-23)34(25-9-7-8-10-28(25)35-31(34)38)27-22-24(33(4,5)6)12-14-30(27)40-20-17-36-15-18-39-19-16-36/h7-14,21-22,37H,15-20H2,1-6H3,(H,35,38)
InChIKeyUHHXWGJPYKHDCU-UHFFFAOYSA-N
XLogP5.98
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one (CID 121289616) is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one is CC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one?
The InChIKey is UHHXWGJPYKHDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-32(2,3)23-11-13-29(37)26(21-23)34(25-9-7-8-10-28(25)35-31(34)38)27-22-24(33(4,5)6)12-14-30(27)40-20-17-36-15-18-39-19-16-36/h7-14,21-22,37H,15-20H2,1-6H3,(H,35,38).
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one has a molecular weight of 542.72 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one is sourced from PubChem (CID 121289616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).