N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

C19H15N3O4 — CID 145362859

IUPACN-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCCn1ccnc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15N3O4/c1-11-14(19(25)21-7-9-22-8-6-20-10-22)15-16(23)12-4-2-3-5-13(12)17(24)18(15)26-11/h2-6,8,10H,7,9H2,1H3,(H,21,25)
InChIKeyYJKYGCAXSNWWNH-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.99
Rot. Bonds4

About N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (PubChem CID 145362859) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
PubChem CID145362859
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC NameN-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCCn1ccnc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15N3O4/c1-11-14(19(25)21-7-9-22-8-6-20-10-22)15-16(23)12-4-2-3-5-13(12)17(24)18(15)26-11/h2-6,8,10H,7,9H2,1H3,(H,21,25)
InChIKeyYJKYGCAXSNWWNH-UHFFFAOYSA-N
XLogP1.99
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (CID 145362859) is N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)NCCn1ccnc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The InChIKey is YJKYGCAXSNWWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-11-14(19(25)21-7-9-22-8-6-20-10-22)15-16(23)12-4-2-3-5-13(12)17(24)18(15)26-11/h2-6,8,10H,7,9H2,1H3,(H,21,25).
What are the key properties of N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is sourced from PubChem (CID 145362859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).