ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate

C17H21NO4 — CID 129218495

IUPACethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C(=O)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C17H21NO4/c1-5-22-14(19)8-9-18-13-7-6-11(17(2,3)4)10-12(13)15(20)16(18)21/h6-7,10H,5,8-9H2,1-4H3
InChIKeyMJWUTDKRNJWEHB-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.47
Rot. Bonds4

About ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate

ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate (PubChem CID 129218495) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate
PubChem CID129218495
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C(=O)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C17H21NO4/c1-5-22-14(19)8-9-18-13-7-6-11(17(2,3)4)10-12(13)15(20)16(18)21/h6-7,10H,5,8-9H2,1-4H3
InChIKeyMJWUTDKRNJWEHB-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate
CID 145328282
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate
CID 129218519
ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate
CID 142412816
hydrazinyl 3-(5-bromo-2,3-dioxoindol-1-yl)propanoate
CID 66338418
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl 5-(2,3-dioxoindol-1-yl)-4-oxopentanoate
CID 103484663
acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate
CID 156828467
3-(5-bromo-2,3-dioxoindol-1-yl)propanamide
CID 43152576
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3886159
1-(3-methoxy-2-oxopropyl)-5-(trifluoromethyl)indole-2,3-dione
CID 107507833

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate?
The IUPAC name of ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate (CID 129218495) is ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate is CCOC(=O)CCN1C(=O)C(=O)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate?
The InChIKey is MJWUTDKRNJWEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-22-14(19)8-9-18-13-7-6-11(17(2,3)4)10-12(13)15(20)16(18)21/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate?
ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate has a molecular weight of 303.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate is sourced from PubChem (CID 129218495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).