2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide

C28H27N5O4 — CID 135420696

IUPAC2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide
SMILESCOc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2c(O)n(C)c3ccccc23)cc1OC
InChIInChI=1S/C28H27N5O4/c1-32-22-10-6-4-8-19(22)20(28(32)35)16-29-31-27(34)17-33-23-11-7-5-9-21(23)30-26(33)15-18-12-13-24(36-2)25(14-18)37-3/h4-14,16,35H,15,17H2,1-3H3,(H,31,34)/b29-16+
InChIKeyKZNNIOHAPIYGFB-MUFRIFMGSA-N
MW497.56 g/mol
LogP3.99
Rot. Bonds8

About 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide (PubChem CID 135420696) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide
PubChem CID135420696
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide
SMILESCOc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2c(O)n(C)c3ccccc23)cc1OC
InChIInChI=1S/C28H27N5O4/c1-32-22-10-6-4-8-19(22)20(28(32)35)16-29-31-27(34)17-33-23-11-7-5-9-21(23)30-26(33)15-18-12-13-24(36-2)25(14-18)37-3/h4-14,16,35H,15,17H2,1-3H3,(H,31,34)/b29-16+
InChIKeyKZNNIOHAPIYGFB-MUFRIFMGSA-N
XLogP3.99
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide
CID 1388035
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 3721695
N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide
CID 6291179
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(1-hydroxy-4-nitronaphthalen-2-yl)methylideneamino]acetamide
CID 3587427
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide
CID 135549588
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 135650533
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide
CID 3747069
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17032665
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-(4-methylphenyl)acetamide
CID 17032647
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 17032658
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16996037
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17032646

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide (CID 135420696) is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide is COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2c(O)n(C)c3ccccc23)cc1OC.
What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide?
The InChIKey is KZNNIOHAPIYGFB-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-32-22-10-6-4-8-19(22)20(28(32)35)16-29-31-27(34)17-33-23-11-7-5-9-21(23)30-26(33)15-18-12-13-24(36-2)25(14-18)37-3/h4-14,16,35H,15,17H2,1-3H3,(H,31,34)/b29-16+.
What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide?
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide has a molecular weight of 497.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 135420696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).