4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide

C22H18N4O2 — CID 156700158

IUPAC4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide
SMILESCc1cccc2[nH]c(C(=O)C=Cc3ccc(C(=O)Nc4ccc[nH]4)cc3)nc12
InChIInChI=1S/C22H18N4O2/c1-14-4-2-5-17-20(14)26-21(24-17)18(27)12-9-15-7-10-16(11-8-15)22(28)25-19-6-3-13-23-19/h2-13,23H,1H3,(H,24,26)(H,25,28)
InChIKeyRRYZDUQNYBZRIB-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.35
Rot. Bonds5

About 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide

4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide (PubChem CID 156700158) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide.

Molecular Properties

Compound Name4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide
PubChem CID156700158
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide
SMILESCc1cccc2[nH]c(C(=O)C=Cc3ccc(C(=O)Nc4ccc[nH]4)cc3)nc12
InChIInChI=1S/C22H18N4O2/c1-14-4-2-5-17-20(14)26-21(24-17)18(27)12-9-15-7-10-16(11-8-15)22(28)25-19-6-3-13-23-19/h2-13,23H,1H3,(H,24,26)(H,25,28)
InChIKeyRRYZDUQNYBZRIB-UHFFFAOYSA-N
XLogP4.35
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide?
The IUPAC name of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide (CID 156700158) is 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide.
What is the SMILES notation for 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide?
The canonical SMILES for 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide is Cc1cccc2[nH]c(C(=O)C=Cc3ccc(C(=O)Nc4ccc[nH]4)cc3)nc12.
What is the InChIKey of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide?
The InChIKey is RRYZDUQNYBZRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-14-4-2-5-17-20(14)26-21(24-17)18(27)12-9-15-7-10-16(11-8-15)22(28)25-19-6-3-13-23-19/h2-13,23H,1H3,(H,24,26)(H,25,28).
What are the key properties of 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide?
4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide has a molecular weight of 370.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methyl-1H-benzimidazol-2-yl)-3-oxoprop-1-enyl]-N-(1H-pyrrol-2-yl)benzamide is sourced from PubChem (CID 156700158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).