1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione

C27H25NO4 — CID 59449840

IUPAC1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione
SMILESCOc1ccc(N2C(c3ccccc3)=CC3=C(C)C4=C(C(=O)OC4=O)C(C)(C)C32C)cc1
InChIInChI=1S/C27H25NO4/c1-16-20-15-21(17-9-7-6-8-10-17)28(18-11-13-19(31-5)14-12-18)27(20,4)26(2,3)23-22(16)24(29)32-25(23)30/h6-15H,1-5H3
InChIKeyGDZCGIBPOICKLN-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.05
Rot. Bonds3

About 1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione

1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione (PubChem CID 59449840) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione
PubChem CID59449840
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione
SMILESCOc1ccc(N2C(c3ccccc3)=CC3=C(C)C4=C(C(=O)OC4=O)C(C)(C)C32C)cc1
InChIInChI=1S/C27H25NO4/c1-16-20-15-21(17-9-7-6-8-10-17)28(18-11-13-19(31-5)14-12-18)27(20,4)26(2,3)23-22(16)24(29)32-25(23)30/h6-15H,1-5H3
InChIKeyGDZCGIBPOICKLN-UHFFFAOYSA-N
XLogP5.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione?
The IUPAC name of 1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione (CID 59449840) is 1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione is COc1ccc(N2C(c3ccccc3)=CC3=C(C)C4=C(C(=O)OC4=O)C(C)(C)C32C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione?
The InChIKey is GDZCGIBPOICKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-16-20-15-21(17-9-7-6-8-10-17)28(18-11-13-19(31-5)14-12-18)27(20,4)26(2,3)23-22(16)24(29)32-25(23)30/h6-15H,1-5H3.
What are the key properties of 1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione?
1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione has a molecular weight of 427.50 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4,8,8,8a-tetramethyl-2-phenylfuro[3,4-f]indole-5,7-dione is sourced from PubChem (CID 59449840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).