1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione

C20H21NO3 — CID 3157902

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione
SMILESCC(C)(C)c1ccc(OCCN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21NO3/c1-20(2,3)14-8-10-15(11-9-14)24-13-12-21-17-7-5-4-6-16(17)18(22)19(21)23/h4-11H,12-13H2,1-3H3
InChIKeyLXKCZZYVXCGCRP-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.59
Rot. Bonds4

About 1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione

1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione (PubChem CID 3157902) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione
PubChem CID3157902
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione
SMILESCC(C)(C)c1ccc(OCCN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21NO3/c1-20(2,3)14-8-10-15(11-9-14)24-13-12-21-17-7-5-4-6-16(17)18(22)19(21)23/h4-11H,12-13H2,1-3H3
InChIKeyLXKCZZYVXCGCRP-UHFFFAOYSA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-tert-butylphenoxy)ethyl]-3,4-dihydroquinoxalin-2-one
CID 82156906
1-[4-(4-tert-butylphenoxy)butyl]-7-methylindole-2,3-dione
CID 18803297
1-(2-propoxyethyl)indole-2,3-dione
CID 106453634
1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione
CID 18802236
1-[2-(2,3-dichlorophenoxy)ethyl]indole-2,3-dione
CID 18802238
1-[2-(4-methoxyphenoxy)ethyl]benzo[cd]indol-2-one
CID 7894088
N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017558
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
4-[2-(4-tert-butylphenoxy)ethyl]-1,2-dihydroimidazo[1,2-a]benzimidazole
CID 118710297
1-(5-chloropentyl)indole-2,3-dione
CID 43348362
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione (CID 3157902) is 1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione is CC(C)(C)c1ccc(OCCN2C(=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione?
The InChIKey is LXKCZZYVXCGCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(2,3)14-8-10-15(11-9-14)24-13-12-21-17-7-5-4-6-16(17)18(22)19(21)23/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione?
1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione has a molecular weight of 323.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione is sourced from PubChem (CID 3157902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).