N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide

C26H23Cl2N3O2 — CID 4033495

About N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide

N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide (PubChem CID 4033495) has the molecular formula C26H23Cl2N3O2 and a molecular weight of 480.40 g/mol. Its IUPAC name is N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 4033495
• Molecular Formula: C26H23Cl2N3O2
• Molecular Weight: 480.40 g/mol
• Exact Mass: 479.12
• IUPAC Name: N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NN=Cc2c(C)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
• InChI: InChI=1S/C26H23Cl2N3O2/c1-17-22(15-29-30-26(32)14-18-7-10-20(33-2)11-8-18)21-5-3-4-6-25(21)31(17)16-19-9-12-23(27)24(28)13-19/h3-13,15H,14,16H2,1-2H3,(H,30,32)
• InChIKey: ASNZIYRUKJLFLH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide (CID 4033495) is N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NN=Cc2c(C)n(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1.

What is the InChIKey of N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide?

The InChIKey is ASNZIYRUKJLFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O2/c1-17-22(15-29-30-26(32)14-18-7-10-20(33-2)11-8-18)21-5-3-4-6-25(21)31(17)16-19-9-12-23(27)24(28)13-19/h3-13,15H,14,16H2,1-2H3,(H,30,32).

What are the key properties of N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide?

N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 480.40 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4033495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).