2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide

C21H18N2O4 — CID 145362862

IUPAC2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCCCn1cccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18N2O4/c1-13-16(21(26)22-9-6-12-23-10-4-5-11-23)17-18(24)14-7-2-3-8-15(14)19(25)20(17)27-13/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,22,26)
InChIKeyGBTLJCJNOOSJBS-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.99
Rot. Bonds5

About 2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide

2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide (PubChem CID 145362862) has the molecular formula C21H18N2O4 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide
PubChem CID145362862
Molecular FormulaC21H18N2O4
Molecular Weight362.38 g/mol
Exact Mass362.13
IUPAC Name2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCCCn1cccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18N2O4/c1-13-16(21(26)22-9-6-12-23-10-4-5-11-23)17-18(24)14-7-2-3-8-15(14)19(25)20(17)27-13/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,22,26)
InChIKeyGBTLJCJNOOSJBS-UHFFFAOYSA-N
XLogP2.99
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide?
The IUPAC name of 2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide (CID 145362862) is 2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide.
What is the SMILES notation for 2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide?
The canonical SMILES for 2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)NCCCn1cccc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide?
The InChIKey is GBTLJCJNOOSJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-13-16(21(26)22-9-6-12-23-10-4-5-11-23)17-18(24)14-7-2-3-8-15(14)19(25)20(17)27-13/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,22,26).
What are the key properties of 2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide?
2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide has a molecular weight of 362.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,9-dioxo-N-(3-pyrrol-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide is sourced from PubChem (CID 145362862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).