2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide

C21H19ClN4O — CID 100788331

IUPAC2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3nc(Cl)[nH]c3c2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H19ClN4O/c1-13-10-16(14(2)26(13)17-6-4-3-5-7-17)12-23-20(27)15-8-9-18-19(11-15)25-21(22)24-18/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyGSLATWPPGWDYDB-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.55
Rot. Bonds4

About 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide

2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 100788331) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide
PubChem CID100788331
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide
SMILESCc1cc(CNC(=O)c2ccc3nc(Cl)[nH]c3c2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H19ClN4O/c1-13-10-16(14(2)26(13)17-6-4-3-5-7-17)12-23-20(27)15-8-9-18-19(11-15)25-21(22)24-18/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyGSLATWPPGWDYDB-UHFFFAOYSA-N
XLogP4.55
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 100788301
2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 100787847
2-chloro-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 100787093
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-5-methyl-3-oxo-1,2-oxazole-4-carboxamide
CID 166396384
2-chloro-N-[(1R)-1-phenylethyl]-3H-benzimidazole-5-carboxamide
CID 100787163
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-thiophen-2-ylacetamide
CID 110642169
1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928632
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]cyclobutanecarboxamide
CID 110642184
N-[(4-chloro-6-methylpyrimidin-2-yl)methyl]benzamide
CID 13114245
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
N-(2-chloro-3H-benzimidazol-5-yl)benzamide
CID 84581019
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 924710

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide (CID 100788331) is 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide is Cc1cc(CNC(=O)c2ccc3nc(Cl)[nH]c3c2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is GSLATWPPGWDYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-13-10-16(14(2)26(13)17-6-4-3-5-7-17)12-23-20(27)15-8-9-18-19(11-15)25-21(22)24-18/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide?
2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 100788331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).