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

C40H53N3O3 — CID 90089318

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)N(CCN3CCCC3)c3ccccc32)c1
InChIInChI=1S/C40H53N3O3/c1-38(2,3)29-15-17-35(44)32(27-29)40(31-13-7-8-14-34(31)43(37(40)45)24-23-41-19-9-10-20-41)33-28-30(39(4,5)6)16-18-36(33)46-26-25-42-21-11-12-22-42/h7-8,13-18,27-28,44H,9-12,19-26H2,1-6H3
InChIKeyKNNKAVQDRKNBPP-UHFFFAOYSA-N
MW623.88 g/mol
LogP7.24
Rot. Bonds9

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

3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one (PubChem CID 90089318) has the molecular formula C40H53N3O3 and a molecular weight of 623.88 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one
PubChem CID90089318
Molecular FormulaC40H53N3O3
Molecular Weight623.88 g/mol
Exact Mass623.41
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)N(CCN3CCCC3)c3ccccc32)c1
InChIInChI=1S/C40H53N3O3/c1-38(2,3)29-15-17-35(44)32(27-29)40(31-13-7-8-14-34(31)43(37(40)45)24-23-41-19-9-10-20-41)33-28-30(39(4,5)6)16-18-36(33)46-26-25-42-21-11-12-22-42/h7-8,13-18,27-28,44H,9-12,19-26H2,1-6H3
InChIKeyKNNKAVQDRKNBPP-UHFFFAOYSA-N
XLogP7.24
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.88
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one (CID 90089318) is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one is CC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)N(CCN3CCCC3)c3ccccc32)c1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one?
The InChIKey is KNNKAVQDRKNBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O3/c1-38(2,3)29-15-17-35(44)32(27-29)40(31-13-7-8-14-34(31)43(37(40)45)24-23-41-19-9-10-20-41)33-28-30(39(4,5)6)16-18-36(33)46-26-25-42-21-11-12-22-42/h7-8,13-18,27-28,44H,9-12,19-26H2,1-6H3.
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one has a molecular weight of 623.88 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 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-pyrrolidin-1-ylethoxy)phenyl]-1-(2-pyrrolidin-1-ylethyl)indol-2-one is sourced from PubChem (CID 90089318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).