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

C25H21NO6 — CID 164682565

IUPACethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1C2=C(CCCC2=O)OC12C(=O)N(C(=O)c1ccccc1)c1ccccc12
InChIInChI=1S/C25H21NO6/c1-2-31-23(29)21-20-18(27)13-8-14-19(20)32-25(21)16-11-6-7-12-17(16)26(24(25)30)22(28)15-9-4-3-5-10-15/h3-7,9-12,21H,2,8,13-14H2,1H3
InChIKeyALEIOJVQYIXDFY-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.29
Rot. Bonds3

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

ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate (PubChem CID 164682565) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate.

Molecular Properties

Compound Nameethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate
PubChem CID164682565
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Nameethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1C2=C(CCCC2=O)OC12C(=O)N(C(=O)c1ccccc1)c1ccccc12
InChIInChI=1S/C25H21NO6/c1-2-31-23(29)21-20-18(27)13-8-14-19(20)32-25(21)16-11-6-7-12-17(16)26(24(25)30)22(28)15-9-4-3-5-10-15/h3-7,9-12,21H,2,8,13-14H2,1H3
InChIKeyALEIOJVQYIXDFY-UHFFFAOYSA-N
XLogP3.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate?
The IUPAC name of ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate (CID 164682565) is ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate.
What is the SMILES notation for ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate?
The canonical SMILES for ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate is CCOC(=O)C1C2=C(CCCC2=O)OC12C(=O)N(C(=O)c1ccccc1)c1ccccc12.
What is the InChIKey of ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate?
The InChIKey is ALEIOJVQYIXDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-2-31-23(29)21-20-18(27)13-8-14-19(20)32-25(21)16-11-6-7-12-17(16)26(24(25)30)22(28)15-9-4-3-5-10-15/h3-7,9-12,21H,2,8,13-14H2,1H3.
What are the key properties of ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate?
ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1'-benzoyl-2',4-dioxospiro[3,5,6,7-tetrahydro-1-benzofuran-2,3'-indole]-3-carboxylate is sourced from PubChem (CID 164682565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).