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

C32H40N2O3 — CID 121289608

IUPAC3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one
SMILESCN(C)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2O)C(=O)Nc2ccccc21
InChIInChI=1S/C32H40N2O3/c1-30(2,3)21-13-15-27(35)24(19-21)32(23-11-9-10-12-26(23)33-29(32)36)25-20-22(31(4,5)6)14-16-28(25)37-18-17-34(7)8/h9-16,19-20,35H,17-18H2,1-8H3,(H,33,36)
InChIKeyBJLBVXIVGDZDBP-UHFFFAOYSA-N
MW500.68 g/mol
LogP6.21
Rot. Bonds6

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

3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one (PubChem CID 121289608) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one
PubChem CID121289608
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one
SMILESCN(C)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2O)C(=O)Nc2ccccc21
InChIInChI=1S/C32H40N2O3/c1-30(2,3)21-13-15-27(35)24(19-21)32(23-11-9-10-12-26(23)33-29(32)36)25-20-22(31(4,5)6)14-16-28(25)37-18-17-34(7)8/h9-16,19-20,35H,17-18H2,1-8H3,(H,33,36)
InChIKeyBJLBVXIVGDZDBP-UHFFFAOYSA-N
XLogP6.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.21
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-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one (CID 121289608) is 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one is CN(C)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2O)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
The InChIKey is BJLBVXIVGDZDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-30(2,3)21-13-15-27(35)24(19-21)32(23-11-9-10-12-26(23)33-29(32)36)25-20-22(31(4,5)6)14-16-28(25)37-18-17-34(7)8/h9-16,19-20,35H,17-18H2,1-8H3,(H,33,36).
What are the key properties of 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one has a molecular weight of 500.68 g/mol, XLogP of 6.21, 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-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 121289608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).