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

C25H20Cl2N4O3 — CID 3388547

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

N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide (PubChem CID 3388547) has the molecular formula C25H20Cl2N4O3 and a molecular weight of 495.37 g/mol. Its IUPAC name is N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
• PubChem CID: 3388547
• Molecular Formula: C25H20Cl2N4O3
• Molecular Weight: 495.37 g/mol
• Exact Mass: 494.09
• IUPAC Name: N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
• SMILES: Cc1c(C=NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H20Cl2N4O3/c1-16-21(14-28-29-25(32)13-17-6-9-19(10-7-17)31(33)34)20-4-2-3-5-24(20)30(16)15-18-8-11-22(26)23(27)12-18/h2-12,14H,13,15H2,1H3,(H,29,32)
• InChIKey: SDUAOOPDNZUQBG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.37
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl)acetamide?

The IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide (CID 3388547) is N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide.

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

The canonical SMILES for N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide is Cc1c(C=NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1.

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

The InChIKey is SDUAOOPDNZUQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3/c1-16-21(14-28-29-25(32)13-17-6-9-19(10-7-17)31(33)34)20-4-2-3-5-24(20)30(16)15-18-8-11-22(26)23(27)12-18/h2-12,14H,13,15H2,1H3,(H,29,32).

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

N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide has a molecular weight of 495.37 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-nitrophenyl)acetamide is sourced from PubChem (CID 3388547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).