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

C40H53N3O5 — CID 90089268

IUPAC3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCOCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C40H53N3O5/c1-38(2,3)29-11-13-35(47-25-19-42-15-21-45-22-16-42)32(27-29)40(31-9-7-8-10-34(31)41-37(40)44)33-28-30(39(4,5)6)12-14-36(33)48-26-20-43-17-23-46-24-18-43/h7-14,27-28H,15-26H2,1-6H3,(H,41,44)
InChIKeyZDVDGUSGDILXMG-UHFFFAOYSA-N
MW655.88 g/mol
LogP5.99
Rot. Bonds10

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

3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one (PubChem CID 90089268) has the molecular formula C40H53N3O5 and a molecular weight of 655.88 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one
PubChem CID90089268
Molecular FormulaC40H53N3O5
Molecular Weight655.88 g/mol
Exact Mass655.40
IUPAC Name3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCOCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C40H53N3O5/c1-38(2,3)29-11-13-35(47-25-19-42-15-21-45-22-16-42)32(27-29)40(31-9-7-8-10-34(31)41-37(40)44)33-28-30(39(4,5)6)12-14-36(33)48-26-20-43-17-23-46-24-18-43/h7-14,27-28H,15-26H2,1-6H3,(H,41,44)
InChIKeyZDVDGUSGDILXMG-UHFFFAOYSA-N
XLogP5.99
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one (CID 90089268) is 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one is CC(C)(C)c1ccc(OCCN2CCOCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one?
The InChIKey is ZDVDGUSGDILXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O5/c1-38(2,3)29-11-13-35(47-25-19-42-15-21-45-22-16-42)32(27-29)40(31-9-7-8-10-34(31)41-37(40)44)33-28-30(39(4,5)6)12-14-36(33)48-26-20-43-17-23-46-24-18-43/h7-14,27-28H,15-26H2,1-6H3,(H,41,44).
What are the key properties of 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one?
3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one has a molecular weight of 655.88 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1H-indol-2-one is sourced from PubChem (CID 90089268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).