2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide

C36H35ClN4O7 — CID 43819647

About 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 43819647) has the molecular formula C36H35ClN4O7 and a molecular weight of 671.15 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 43819647
• Molecular Formula: C36H35ClN4O7
• Molecular Weight: 671.15 g/mol
• Exact Mass: 670.22
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1cc(C(C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccc(Cl)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC
• InChI: InChI=1S/C36H35ClN4O7/c1-39(2)26-16-14-25(15-17-26)38-35(44)32(23-18-29(46-3)34(48-5)30(19-23)47-4)41(20-22-10-12-24(37)13-11-22)31(42)21-40-28-9-7-6-8-27(28)33(43)36(40)45/h6-19,32H,20-21H2,1-5H3,(H,38,44)
• InChIKey: IUHCQUAGEKGSGY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.15
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 43819647) is 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(C(C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccc(Cl)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is IUHCQUAGEKGSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN4O7/c1-39(2)26-16-14-25(15-17-26)38-35(44)32(23-18-29(46-3)34(48-5)30(19-23)47-4)41(20-22-10-12-24(37)13-11-22)31(42)21-40-28-9-7-6-8-27(28)33(43)36(40)45/h6-19,32H,20-21H2,1-5H3,(H,38,44).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 671.15 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 43819647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).