1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide

C29H29N9O6 — CID 146315824

About 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide

1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide (PubChem CID 146315824) has the molecular formula C29H29N9O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide
• PubChem CID: 146315824
• Molecular Formula: C29H29N9O6
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.22
• IUPAC Name: 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/CNc1c([N+](=O)[O-])cc(C(N)=O)c2ccoc12
• InChI: InChI=1S/C29H29N9O6/c1-4-37-22(12-16(3)35-37)28(41)34-29-33-20-13-17(26(30)39)11-15(2)24(20)36(29)9-6-5-8-32-23-21(38(42)43)14-19(27(31)40)18-7-10-44-25(18)23/h5-7,10-14,32H,4,8-9H2,1-3H3,(H2,30,39)(H2,31,40)(H,33,34,41)/b6-5+
• InChIKey: AKXOOPRPKNRSBS-AATRIKPKSA-N
• XLogP: 3.64
• TPSA: 219.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide (CID 146315824) is 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/CNc1c([N+](=O)[O-])cc(C(N)=O)c2ccoc12.

What is the InChIKey of 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide?

The InChIKey is AKXOOPRPKNRSBS-AATRIKPKSA-N. The full InChI is InChI=1S/C29H29N9O6/c1-4-37-22(12-16(3)35-37)28(41)34-29-33-20-13-17(26(30)39)11-15(2)24(20)36(29)9-6-5-8-32-23-21(38(42)43)14-19(27(31)40)18-7-10-44-25(18)23/h5-7,10-14,32H,4,8-9H2,1-3H3,(H2,30,39)(H2,31,40)(H,33,34,41)/b6-5+.

What are the key properties of 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide?

1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide has a molecular weight of 599.61 g/mol, XLogP of 3.64, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146315824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).