1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one

C21H21N3O3 — CID 58381392

IUPAC1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one
SMILESCOc1ccc(C(=O)CCCc2cccn2C)c2nc(-c3ccco3)[nH]c12
InChIInChI=1S/C21H21N3O3/c1-24-12-4-7-14(24)6-3-8-16(25)15-10-11-17(26-2)20-19(15)22-21(23-20)18-9-5-13-27-18/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,22,23)
InChIKeyVATZUQDDICKIQJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.38
Rot. Bonds7

About 1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one

1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one (PubChem CID 58381392) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one
PubChem CID58381392
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one
SMILESCOc1ccc(C(=O)CCCc2cccn2C)c2nc(-c3ccco3)[nH]c12
InChIInChI=1S/C21H21N3O3/c1-24-12-4-7-14(24)6-3-8-16(25)15-10-11-17(26-2)20-19(15)22-21(23-20)18-9-5-13-27-18/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,22,23)
InChIKeyVATZUQDDICKIQJ-UHFFFAOYSA-N
XLogP4.38
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one
CID 58381365
methyl 7-methoxy-2-phenyl-1H-benzimidazole-4-carboxylate
CID 22663468
4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one
CID 139995049
2-(furan-2-yl)-7,8-dimethoxy-3,5-dihydropyrimido[5,4-b]indol-4-one
CID 135511118
1-(2,5-dimethoxyphenyl)-3-(furan-2-yl)propan-1-one
CID 105098345
N-(5-chloro-2-methoxyphenyl)-3-(1-methylpyrrol-2-yl)propanamide
CID 110700740
N-(5-bromo-2-methoxyphenyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55906686
8-(furan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569089
1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one
CID 139995029
methyl 7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazole-4-carboxylate
CID 22663333
4-(furan-2-yl)-2-methoxybenzoic acid
CID 53224787
N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide
CID 154770900

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one?
The IUPAC name of 1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one (CID 58381392) is 1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one.
What is the SMILES notation for 1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one?
The canonical SMILES for 1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one is COc1ccc(C(=O)CCCc2cccn2C)c2nc(-c3ccco3)[nH]c12.
What is the InChIKey of 1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one?
The InChIKey is VATZUQDDICKIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-24-12-4-7-14(24)6-3-8-16(25)15-10-11-17(26-2)20-19(15)22-21(23-20)18-9-5-13-27-18/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,22,23).
What are the key properties of 1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one?
1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one has a molecular weight of 363.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-7-methoxy-1H-benzimidazol-4-yl]-4-(1-methylpyrrol-2-yl)butan-1-one is sourced from PubChem (CID 58381392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).