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

C40H53N3O5 — CID 90089338

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)N(CCN3CCOCC3)c3ccccc32)c1
InChIInChI=1S/C40H53N3O5/c1-38(2,3)29-11-13-35(44)32(27-29)40(31-9-7-8-10-34(31)43(37(40)45)16-15-41-17-22-46-23-18-41)33-28-30(39(4,5)6)12-14-36(33)48-26-21-42-19-24-47-25-20-42/h7-14,27-28,44H,15-26H2,1-6H3
InChIKeyGOPPFGAXHTXCMP-UHFFFAOYSA-N
MW655.88 g/mol
LogP5.71
Rot. Bonds9

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

3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one (PubChem CID 90089338) has the molecular formula C40H53N3O5 and a molecular weight of 655.88 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one
PubChem CID90089338
Molecular FormulaC40H53N3O5
Molecular Weight655.88 g/mol
Exact Mass655.40
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)N(CCN3CCOCC3)c3ccccc32)c1
InChIInChI=1S/C40H53N3O5/c1-38(2,3)29-11-13-35(44)32(27-29)40(31-9-7-8-10-34(31)43(37(40)45)16-15-41-17-22-46-23-18-41)33-28-30(39(4,5)6)12-14-36(33)48-26-21-42-19-24-47-25-20-42/h7-14,27-28,44H,15-26H2,1-6H3
InChIKeyGOPPFGAXHTXCMP-UHFFFAOYSA-N
XLogP5.71
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-1-(2-morpholin-4-ylethyl)indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one (CID 90089338) is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)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]-1-(2-morpholin-4-ylethyl)indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one is CC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)N(CCN3CCOCC3)c3ccccc32)c1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one?
The InChIKey is GOPPFGAXHTXCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O5/c1-38(2,3)29-11-13-35(44)32(27-29)40(31-9-7-8-10-34(31)43(37(40)45)16-15-41-17-22-46-23-18-41)33-28-30(39(4,5)6)12-14-36(33)48-26-21-42-19-24-47-25-20-42/h7-14,27-28,44H,15-26H2,1-6H3.
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one has a molecular weight of 655.88 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-(2-morpholin-4-ylethyl)indol-2-one is sourced from PubChem (CID 90089338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).