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

C36H49N3O3 — CID 90089280

IUPAC3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one
SMILESCN(C)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2O)C(=O)N(CCN(C)C)c2ccccc21
InChIInChI=1S/C36H49N3O3/c1-34(2,3)25-15-17-31(40)28(23-25)36(27-13-11-12-14-30(27)39(33(36)41)20-19-37(7)8)29-24-26(35(4,5)6)16-18-32(29)42-22-21-38(9)10/h11-18,23-24,40H,19-22H2,1-10H3
InChIKeyGNQIUJNHJRYPEL-UHFFFAOYSA-N
MW571.81 g/mol
LogP6.17
Rot. Bonds9

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

3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one (PubChem CID 90089280) has the molecular formula C36H49N3O3 and a molecular weight of 571.81 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one
PubChem CID90089280
Molecular FormulaC36H49N3O3
Molecular Weight571.81 g/mol
Exact Mass571.38
IUPAC Name3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one
SMILESCN(C)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2O)C(=O)N(CCN(C)C)c2ccccc21
InChIInChI=1S/C36H49N3O3/c1-34(2,3)25-15-17-31(40)28(23-25)36(27-13-11-12-14-30(27)39(33(36)41)20-19-37(7)8)29-24-26(35(4,5)6)16-18-32(29)42-22-21-38(9)10/h11-18,23-24,40H,19-22H2,1-10H3
InChIKeyGNQIUJNHJRYPEL-UHFFFAOYSA-N
XLogP6.17
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-1-[2-(dimethylamino)ethyl]indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one (CID 90089280) is 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one is CN(C)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2O)C(=O)N(CCN(C)C)c2ccccc21.
What is the InChIKey of 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one?
The InChIKey is GNQIUJNHJRYPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O3/c1-34(2,3)25-15-17-31(40)28(23-25)36(27-13-11-12-14-30(27)39(33(36)41)20-19-37(7)8)29-24-26(35(4,5)6)16-18-32(29)42-22-21-38(9)10/h11-18,23-24,40H,19-22H2,1-10H3.
What are the key properties of 3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one?
3-[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one has a molecular weight of 571.81 g/mol, XLogP of 6.17, 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-[2-(dimethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]indol-2-one is sourced from PubChem (CID 90089280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).