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

C42H57N3O3 — CID 121289619

IUPAC3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCCCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C42H57N3O3/c1-40(2,3)31-17-19-37(47-27-25-44-21-11-7-12-22-44)34(29-31)42(33-15-9-10-16-36(33)43-39(42)46)35-30-32(41(4,5)6)18-20-38(35)48-28-26-45-23-13-8-14-24-45/h9-10,15-20,29-30H,7-8,11-14,21-28H2,1-6H3,(H,43,46)
InChIKeyXOWRFVXCYCUKCQ-UHFFFAOYSA-N
MW651.94 g/mol
LogP8.30
Rot. Bonds10

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

3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one (PubChem CID 121289619) has the molecular formula C42H57N3O3 and a molecular weight of 651.94 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one
PubChem CID121289619
Molecular FormulaC42H57N3O3
Molecular Weight651.94 g/mol
Exact Mass651.44
IUPAC Name3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCCCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C42H57N3O3/c1-40(2,3)31-17-19-37(47-27-25-44-21-11-7-12-22-44)34(29-31)42(33-15-9-10-16-36(33)43-39(42)46)35-30-32(41(4,5)6)18-20-38(35)48-28-26-45-23-13-8-14-24-45/h9-10,15-20,29-30H,7-8,11-14,21-28H2,1-6H3,(H,43,46)
InChIKeyXOWRFVXCYCUKCQ-UHFFFAOYSA-N
XLogP8.30
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.94
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one (CID 121289619) is 3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one is CC(C)(C)c1ccc(OCCN2CCCCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCCC3)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The InChIKey is XOWRFVXCYCUKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O3/c1-40(2,3)31-17-19-37(47-27-25-44-21-11-7-12-22-44)34(29-31)42(33-15-9-10-16-36(33)43-39(42)46)35-30-32(41(4,5)6)18-20-38(35)48-28-26-45-23-13-8-14-24-45/h9-10,15-20,29-30H,7-8,11-14,21-28H2,1-6H3,(H,43,46).
What are the key properties of 3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one?
3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one has a molecular weight of 651.94 g/mol, XLogP of 8.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-tert-butyl-2-(2-piperidin-1-ylethoxy)phenyl]-1H-indol-2-one is sourced from PubChem (CID 121289619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).