ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate

C16H19NO4 — CID 145328282

IUPACethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C(=O)c2cc(C(C)C)ccc21
InChIInChI=1S/C16H19NO4/c1-4-21-14(18)7-8-17-13-6-5-11(10(2)3)9-12(13)15(19)16(17)20/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyMCBHDFYEMAVJBX-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.29
Rot. Bonds5

About ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate

ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate (PubChem CID 145328282) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate
PubChem CID145328282
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C(=O)c2cc(C(C)C)ccc21
InChIInChI=1S/C16H19NO4/c1-4-21-14(18)7-8-17-13-6-5-11(10(2)3)9-12(13)15(19)16(17)20/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyMCBHDFYEMAVJBX-UHFFFAOYSA-N
XLogP2.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.29
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-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate
CID 129218495
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
1-(3-bromopropyl)-5-propan-2-ylindole-2,3-dione
CID 4979925
ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate
CID 129218519
1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione
CID 71721784
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-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate
CID 142412816
ethyl 3-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182620
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
3-(5-bromo-2,3-dioxoindol-1-yl)propanamide
CID 43152576

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate?
The IUPAC name of ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate (CID 145328282) is ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate is CCOC(=O)CCN1C(=O)C(=O)c2cc(C(C)C)ccc21.
What is the InChIKey of ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate?
The InChIKey is MCBHDFYEMAVJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-21-14(18)7-8-17-13-6-5-11(10(2)3)9-12(13)15(19)16(17)20/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate?
ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate has a molecular weight of 289.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate is sourced from PubChem (CID 145328282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).