N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide

C27H22N4O2 — CID 44530700

IUPACN-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
SMILESCc1cccc2[nH]c(-c3cccc(-c4ccc(NC(=O)C(=O)c5cccn5C)cc4)c3)nc12
InChIInChI=1S/C27H22N4O2/c1-17-6-3-9-22-24(17)30-26(29-22)20-8-4-7-19(16-20)18-11-13-21(14-12-18)28-27(33)25(32)23-10-5-15-31(23)2/h3-16H,1-2H3,(H,28,33)(H,29,30)
InChIKeySSFXCNQPUPWBEH-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.37
Rot. Bonds5

About N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide

N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide (PubChem CID 44530700) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
PubChem CID44530700
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC NameN-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
SMILESCc1cccc2[nH]c(-c3cccc(-c4ccc(NC(=O)C(=O)c5cccn5C)cc4)c3)nc12
InChIInChI=1S/C27H22N4O2/c1-17-6-3-9-22-24(17)30-26(29-22)20-8-4-7-19(16-20)18-11-13-21(14-12-18)28-27(33)25(32)23-10-5-15-31(23)2/h3-16H,1-2H3,(H,28,33)(H,29,30)
InChIKeySSFXCNQPUPWBEH-UHFFFAOYSA-N
XLogP5.37
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The IUPAC name of N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide (CID 44530700) is N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The canonical SMILES for N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide is Cc1cccc2[nH]c(-c3cccc(-c4ccc(NC(=O)C(=O)c5cccn5C)cc4)c3)nc12.
What is the InChIKey of N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The InChIKey is SSFXCNQPUPWBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-17-6-3-9-22-24(17)30-26(29-22)20-8-4-7-19(16-20)18-11-13-21(14-12-18)28-27(33)25(32)23-10-5-15-31(23)2/h3-16H,1-2H3,(H,28,33)(H,29,30).
What are the key properties of N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide has a molecular weight of 434.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 44530700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).