N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide

C29H23N7O4 — CID 54310725

IUPACN-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide
SMILESCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C29H23N7O4/c1-34-25(19-5-7-22(8-6-19)35-13-12-30-18-35)17-32-28(34)24(16-21-4-2-3-11-31-21)33-29(37)27-15-20-14-23(36(38)39)9-10-26(20)40-27/h2-15,17-18,24H,16H2,1H3,(H,33,37)
InChIKeySKRHUJQJRJBDCF-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.04
Rot. Bonds8

About N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide

N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 54310725) has the molecular formula C29H23N7O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide
PubChem CID54310725
Molecular FormulaC29H23N7O4
Molecular Weight533.55 g/mol
Exact Mass533.18
IUPAC NameN-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide
SMILESCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C29H23N7O4/c1-34-25(19-5-7-22(8-6-19)35-13-12-30-18-35)17-32-28(34)24(16-21-4-2-3-11-31-21)33-29(37)27-15-20-14-23(36(38)39)9-10-26(20)40-27/h2-15,17-18,24H,16H2,1H3,(H,33,37)
InChIKeySKRHUJQJRJBDCF-UHFFFAOYSA-N
XLogP5.04
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide (CID 54310725) is N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide is Cn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is SKRHUJQJRJBDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O4/c1-34-25(19-5-7-22(8-6-19)35-13-12-30-18-35)17-32-28(34)24(16-21-4-2-3-11-31-21)33-29(37)27-15-20-14-23(36(38)39)9-10-26(20)40-27/h2-15,17-18,24H,16H2,1H3,(H,33,37).
What are the key properties of N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide?
N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 533.55 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 54310725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).