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

C40H53N3O3 — CID 121289618

IUPAC3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C40H53N3O3/c1-38(2,3)29-15-17-35(45-25-23-42-19-9-10-20-42)32(27-29)40(31-13-7-8-14-34(31)41-37(40)44)33-28-30(39(4,5)6)16-18-36(33)46-26-24-43-21-11-12-22-43/h7-8,13-18,27-28H,9-12,19-26H2,1-6H3,(H,41,44)
InChIKeyWPAGQPNECHWUGC-UHFFFAOYSA-N
MW623.88 g/mol
LogP7.52
Rot. Bonds10

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

3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one (PubChem CID 121289618) has the molecular formula C40H53N3O3 and a molecular weight of 623.88 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one
PubChem CID121289618
Molecular FormulaC40H53N3O3
Molecular Weight623.88 g/mol
Exact Mass623.41
IUPAC Name3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C40H53N3O3/c1-38(2,3)29-15-17-35(45-25-23-42-19-9-10-20-42)32(27-29)40(31-13-7-8-14-34(31)41-37(40)44)33-28-30(39(4,5)6)16-18-36(33)46-26-24-43-21-11-12-22-43/h7-8,13-18,27-28H,9-12,19-26H2,1-6H3,(H,41,44)
InChIKeyWPAGQPNECHWUGC-UHFFFAOYSA-N
XLogP7.52
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.88
LogP ≤ 57.52
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-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one (CID 121289618) is 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one is CC(C)(C)c1ccc(OCCN2CCCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The InChIKey is WPAGQPNECHWUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O3/c1-38(2,3)29-15-17-35(45-25-23-42-19-9-10-20-42)32(27-29)40(31-13-7-8-14-34(31)41-37(40)44)33-28-30(39(4,5)6)16-18-36(33)46-26-24-43-21-11-12-22-43/h7-8,13-18,27-28H,9-12,19-26H2,1-6H3,(H,41,44).
What are the key properties of 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one?
3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one has a molecular weight of 623.88 g/mol, XLogP of 7.52, 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-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one is sourced from PubChem (CID 121289618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).