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

C34H42N2O3 — CID 121289612

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C34H42N2O3/c1-32(2,3)23-13-15-29(37)26(21-23)34(25-11-7-8-12-28(25)35-31(34)38)27-22-24(33(4,5)6)14-16-30(27)39-20-19-36-17-9-10-18-36/h7-8,11-16,21-22,37H,9-10,17-20H2,1-6H3,(H,35,38)
InChIKeyDGWXSYGEXNZEBZ-UHFFFAOYSA-N
MW526.72 g/mol
LogP6.75
Rot. Bonds6

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

3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one (PubChem CID 121289612) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one
PubChem CID121289612
Molecular FormulaC34H42N2O3
Molecular Weight526.72 g/mol
Exact Mass526.32
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C34H42N2O3/c1-32(2,3)23-13-15-29(37)26(21-23)34(25-11-7-8-12-28(25)35-31(34)38)27-22-24(33(4,5)6)14-16-30(27)39-20-19-36-17-9-10-18-36/h7-8,11-16,21-22,37H,9-10,17-20H2,1-6H3,(H,35,38)
InChIKeyDGWXSYGEXNZEBZ-UHFFFAOYSA-N
XLogP6.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one (CID 121289612) is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-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]-1H-indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one is CC(C)(C)c1ccc(O)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCCC3)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one?
The InChIKey is DGWXSYGEXNZEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O3/c1-32(2,3)23-13-15-29(37)26(21-23)34(25-11-7-8-12-28(25)35-31(34)38)27-22-24(33(4,5)6)14-16-30(27)39-20-19-36-17-9-10-18-36/h7-8,11-16,21-22,37H,9-10,17-20H2,1-6H3,(H,35,38).
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-one has a molecular weight of 526.72 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-1H-indol-2-one is sourced from PubChem (CID 121289612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).