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

C34H44N2O3 — CID 121289609

IUPAC3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one
SMILESCCN(CC)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2O)C(=O)Nc2ccccc21
InChIInChI=1S/C34H44N2O3/c1-9-36(10-2)19-20-39-30-18-16-24(33(6,7)8)22-27(30)34(25-13-11-12-14-28(25)35-31(34)38)26-21-23(32(3,4)5)15-17-29(26)37/h11-18,21-22,37H,9-10,19-20H2,1-8H3,(H,35,38)
InChIKeyLNQVQOPTPWIXMN-UHFFFAOYSA-N
MW528.74 g/mol
LogP6.99
Rot. Bonds8

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

3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one (PubChem CID 121289609) has the molecular formula C34H44N2O3 and a molecular weight of 528.74 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one
PubChem CID121289609
Molecular FormulaC34H44N2O3
Molecular Weight528.74 g/mol
Exact Mass528.34
IUPAC Name3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one
SMILESCCN(CC)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2O)C(=O)Nc2ccccc21
InChIInChI=1S/C34H44N2O3/c1-9-36(10-2)19-20-39-30-18-16-24(33(6,7)8)22-27(30)34(25-13-11-12-14-28(25)35-31(34)38)26-21-23(32(3,4)5)15-17-29(26)37/h11-18,21-22,37H,9-10,19-20H2,1-8H3,(H,35,38)
InChIKeyLNQVQOPTPWIXMN-UHFFFAOYSA-N
XLogP6.99
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 56.99
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-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one (CID 121289609) is 3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one is CCN(CC)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-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
The InChIKey is LNQVQOPTPWIXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O3/c1-9-36(10-2)19-20-39-30-18-16-24(33(6,7)8)22-27(30)34(25-13-11-12-14-28(25)35-31(34)38)26-21-23(32(3,4)5)15-17-29(26)37/h11-18,21-22,37H,9-10,19-20H2,1-8H3,(H,35,38).
What are the key properties of 3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
3-[5-tert-butyl-2-[2-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one has a molecular weight of 528.74 g/mol, XLogP of 6.99, 8 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-(diethylamino)ethoxy]phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 121289609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).