N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C25H24N2O4 — CID 18832077

IUPACN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)c4oc5c(c4C)C(=O)CC(C)(C)C5)ccc1c23
InChIInChI=1S/C25H24N2O4/c1-5-27-17-10-9-16(14-7-6-8-15(21(14)17)24(27)30)26-23(29)22-13(2)20-18(28)11-25(3,4)12-19(20)31-22/h6-10H,5,11-12H2,1-4H3,(H,26,29)
InChIKeyIDUFLJLGMVUJIS-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.13
Rot. Bonds3

About N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18832077) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18832077
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)c4oc5c(c4C)C(=O)CC(C)(C)C5)ccc1c23
InChIInChI=1S/C25H24N2O4/c1-5-27-17-10-9-16(14-7-6-8-15(21(14)17)24(27)30)26-23(29)22-13(2)20-18(28)11-25(3,4)12-19(20)31-22/h6-10H,5,11-12H2,1-4H3,(H,26,29)
InChIKeyIDUFLJLGMVUJIS-UHFFFAOYSA-N
XLogP5.13
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18832077) is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is CCN1C(=O)c2cccc3c(NC(=O)c4oc5c(c4C)C(=O)CC(C)(C)C5)ccc1c23.
What is the InChIKey of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is IDUFLJLGMVUJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-5-27-17-10-9-16(14-7-6-8-15(21(14)17)24(27)30)26-23(29)22-13(2)20-18(28)11-25(3,4)12-19(20)31-22/h6-10H,5,11-12H2,1-4H3,(H,26,29).
What are the key properties of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18832077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).