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

C29H23N7O4 — CID 57146437

IUPACN-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-nitro-1-benzofuran-2-yl)formamide
SMILESCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C29H23N7O4/c1-33-26(20-5-7-23(8-6-20)34-13-12-30-18-34)17-32-29(33)25(16-22-4-2-3-11-31-22)35(19-37)28-15-21-14-24(36(38)39)9-10-27(21)40-28/h2-15,17-19,25H,16H2,1H3
InChIKeyXTRDKGZTXFQDBM-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.27
Rot. Bonds9

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

N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-nitro-1-benzofuran-2-yl)formamide (PubChem CID 57146437) 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]-N-(5-nitro-1-benzofuran-2-yl)formamide.

Molecular Properties

Compound NameN-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-nitro-1-benzofuran-2-yl)formamide
PubChem CID57146437
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]-N-(5-nitro-1-benzofuran-2-yl)formamide
SMILESCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C29H23N7O4/c1-33-26(20-5-7-23(8-6-20)34-13-12-30-18-34)17-32-29(33)25(16-22-4-2-3-11-31-22)35(19-37)28-15-21-14-24(36(38)39)9-10-27(21)40-28/h2-15,17-19,25H,16H2,1H3
InChIKeyXTRDKGZTXFQDBM-UHFFFAOYSA-N
XLogP5.27
TPSA125.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]-N-(5-nitro-1-benzofuran-2-yl)formamide?
The IUPAC name of N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-nitro-1-benzofuran-2-yl)formamide (CID 57146437) is N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-nitro-1-benzofuran-2-yl)formamide.
What is the SMILES notation for N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-nitro-1-benzofuran-2-yl)formamide?
The canonical SMILES for N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-nitro-1-benzofuran-2-yl)formamide is Cn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=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]-N-(5-nitro-1-benzofuran-2-yl)formamide?
The InChIKey is XTRDKGZTXFQDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O4/c1-33-26(20-5-7-23(8-6-20)34-13-12-30-18-34)17-32-29(33)25(16-22-4-2-3-11-31-22)35(19-37)28-15-21-14-24(36(38)39)9-10-27(21)40-28/h2-15,17-19,25H,16H2,1H3.
What are the key properties of N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-nitro-1-benzofuran-2-yl)formamide?
N-[1-[5-(4-imidazol-1-ylphenyl)-1-methylimidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-nitro-1-benzofuran-2-yl)formamide has a molecular weight of 533.55 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 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]-N-(5-nitro-1-benzofuran-2-yl)formamide is sourced from PubChem (CID 57146437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).