ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate

C21H21NO6 — CID 164682564

IUPACethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1C2=C(CCCC2=O)OC12C(=O)N(C(=O)CC)c1ccccc12
InChIInChI=1S/C21H21NO6/c1-3-16(24)22-13-9-6-5-8-12(13)21(20(22)26)18(19(25)27-4-2)17-14(23)10-7-11-15(17)28-21/h5-6,8-9,18H,3-4,7,10-11H2,1-2H3
InChIKeyMAAINURVVDKAJY-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.38
Rot. Bonds3

About ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate

ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate (PubChem CID 164682564) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate.

Molecular Properties

Compound Nameethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate
PubChem CID164682564
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Nameethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1C2=C(CCCC2=O)OC12C(=O)N(C(=O)CC)c1ccccc12
InChIInChI=1S/C21H21NO6/c1-3-16(24)22-13-9-6-5-8-12(13)21(20(22)26)18(19(25)27-4-2)17-14(23)10-7-11-15(17)28-21/h5-6,8-9,18H,3-4,7,10-11H2,1-2H3
InChIKeyMAAINURVVDKAJY-UHFFFAOYSA-N
XLogP2.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate?
The IUPAC name of ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate (CID 164682564) is ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate.
What is the SMILES notation for ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate?
The canonical SMILES for ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate is CCOC(=O)C1C2=C(CCCC2=O)OC12C(=O)N(C(=O)CC)c1ccccc12.
What is the InChIKey of ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate?
The InChIKey is MAAINURVVDKAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-3-16(24)22-13-9-6-5-8-12(13)21(20(22)26)18(19(25)27-4-2)17-14(23)10-7-11-15(17)28-21/h5-6,8-9,18H,3-4,7,10-11H2,1-2H3.
What are the key properties of ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate?
ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2',4-dioxo-1'-propanoylspiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate is sourced from PubChem (CID 164682564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).