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

C36H36N4O6 — CID 43819577

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

2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide (PubChem CID 43819577) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide
• PubChem CID: 43819577
• Molecular Formula: C36H36N4O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.26
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide
• SMILES: COc1ccc(C(C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccc(C)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC
• InChI: InChI=1S/C36H36N4O6/c1-23-10-12-24(13-11-23)21-40(32(41)22-39-29-9-7-6-8-28(29)34(42)36(39)44)33(25-14-19-30(45-4)31(20-25)46-5)35(43)37-26-15-17-27(18-16-26)38(2)3/h6-20,33H,21-22H2,1-5H3,(H,37,43)
• InChIKey: JPHCJGAQFKUDEX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide (CID 43819577) is 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide is COc1ccc(C(C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccc(C)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC.

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

The InChIKey is JPHCJGAQFKUDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-23-10-12-24(13-11-23)21-40(32(41)22-39-29-9-7-6-8-28(29)34(42)36(39)44)33(25-14-19-30(45-4)31(20-25)46-5)35(43)37-26-15-17-27(18-16-26)38(2)3/h6-20,33H,21-22H2,1-5H3,(H,37,43).

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

2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide has a molecular weight of 620.71 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 43819577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).