2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide

C34H31ClN4O4 — CID 43819574

About 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide

2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide (PubChem CID 43819574) has the molecular formula C34H31ClN4O4 and a molecular weight of 595.10 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide
• PubChem CID: 43819574
• Molecular Formula: C34H31ClN4O4
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.20
• IUPAC Name: 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide
• SMILES: Cc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C34H31ClN4O4/c1-22-8-10-23(11-9-22)20-39(30(40)21-38-29-7-5-4-6-28(29)32(41)34(38)43)31(24-12-14-25(35)15-13-24)33(42)36-26-16-18-27(19-17-26)37(2)3/h4-19,31H,20-21H2,1-3H3,(H,36,42)
• InChIKey: CMGWCOBIOVWEKP-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide (CID 43819574) is 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide is Cc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide?

The InChIKey is CMGWCOBIOVWEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O4/c1-22-8-10-23(11-9-22)20-39(30(40)21-38-29-7-5-4-6-28(29)32(41)34(38)43)31(24-12-14-25(35)15-13-24)33(42)36-26-16-18-27(19-17-26)37(2)3/h4-19,31H,20-21H2,1-3H3,(H,36,42).

What are the key properties of 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide?

2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide has a molecular weight of 595.10 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 43819574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).