4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide

C25H20Cl2N4O2 — CID 4535477

IUPAC4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C25H20Cl2N4O2/c1-16(32)29-20-9-7-18(8-10-20)25(33)30-28-13-19-15-31(24-5-3-2-4-21(19)24)14-17-6-11-22(26)23(27)12-17/h2-13,15H,14H2,1H3,(H,29,32)(H,30,33)
InChIKeyXFMXTAHCVIMOFB-UHFFFAOYSA-N
MW479.37 g/mol
LogP5.72
Rot. Bonds6

About 4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide

4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide (PubChem CID 4535477) has the molecular formula C25H20Cl2N4O2 and a molecular weight of 479.37 g/mol. Its IUPAC name is 4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
PubChem CID4535477
Molecular FormulaC25H20Cl2N4O2
Molecular Weight479.37 g/mol
Exact Mass478.10
IUPAC Name4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C25H20Cl2N4O2/c1-16(32)29-20-9-7-18(8-10-20)25(33)30-28-13-19-15-31(24-5-3-2-4-21(19)24)14-17-6-11-22(26)23(27)12-17/h2-13,15H,14H2,1H3,(H,29,32)(H,30,33)
InChIKeyXFMXTAHCVIMOFB-UHFFFAOYSA-N
XLogP5.72
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 21379735
2-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-methylbenzamide
CID 126059458
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395139
N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 5104656
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544
3-methyl-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126274795
3,4-dichloro-N-[3-methyl-1-[2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4266198
3-acetamido-N-[(1-ethylindol-3-yl)methylideneamino]benzamide
CID 967738
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]pyridin-4-amine
CID 21208933
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108977
N-[(2S)-1-[(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 98218364

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide (CID 4535477) is 4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide is CC(=O)Nc1ccc(C(=O)NN=Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1.
What is the InChIKey of 4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide?
The InChIKey is XFMXTAHCVIMOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O2/c1-16(32)29-20-9-7-18(8-10-20)25(33)30-28-13-19-15-31(24-5-3-2-4-21(19)24)14-17-6-11-22(26)23(27)12-17/h2-13,15H,14H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide?
4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide has a molecular weight of 479.37 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 4535477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).