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

C31H27N7O4 — CID 54432718

IUPACN-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide
SMILESCCCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C31H27N7O4/c1-2-14-37-27(21-6-8-24(9-7-21)36-15-13-32-20-36)19-34-30(37)26(18-23-5-3-4-12-33-23)35-31(39)29-17-22-16-25(38(40)41)10-11-28(22)42-29/h3-13,15-17,19-20,26H,2,14,18H2,1H3,(H,35,39)
InChIKeyWIQAJWOTWFMUIH-UHFFFAOYSA-N
MW561.60 g/mol
LogP5.91
Rot. Bonds10

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

N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 54432718) has the molecular formula C31H27N7O4 and a molecular weight of 561.60 g/mol. Its IUPAC name is N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide
PubChem CID54432718
Molecular FormulaC31H27N7O4
Molecular Weight561.60 g/mol
Exact Mass561.21
IUPAC NameN-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide
SMILESCCCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C31H27N7O4/c1-2-14-37-27(21-6-8-24(9-7-21)36-15-13-32-20-36)19-34-30(37)26(18-23-5-3-4-12-33-23)35-31(39)29-17-22-16-25(38(40)41)10-11-28(22)42-29/h3-13,15-17,19-20,26H,2,14,18H2,1H3,(H,35,39)
InChIKeyWIQAJWOTWFMUIH-UHFFFAOYSA-N
XLogP5.91
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 55.91
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'}

Analyze N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide (CID 54432718) is N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-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-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide is CCCn1c(-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-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is WIQAJWOTWFMUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O4/c1-2-14-37-27(21-6-8-24(9-7-21)36-15-13-32-20-36)19-34-30(37)26(18-23-5-3-4-12-33-23)35-31(39)29-17-22-16-25(38(40)41)10-11-28(22)42-29/h3-13,15-17,19-20,26H,2,14,18H2,1H3,(H,35,39).
What are the key properties of N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide?
N-[1-[5-(4-imidazol-1-ylphenyl)-1-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 561.60 g/mol, XLogP of 5.91, 10 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-propylimidazol-2-yl]-2-pyridin-2-ylethyl]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 54432718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).