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

C35H32ClN3O8 — CID 43819501

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

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 43819501) has the molecular formula C35H32ClN3O8 and a molecular weight of 658.11 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 43819501
• Molecular Formula: C35H32ClN3O8
• Molecular Weight: 658.11 g/mol
• Exact Mass: 657.19
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C(c2cc(OC)c(OC)c(OC)c2)N(Cc2ccc(Cl)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1
• InChI: InChI=1S/C35H32ClN3O8/c1-44-25-15-13-24(14-16-25)37-34(42)31(22-17-28(45-2)33(47-4)29(18-22)46-3)39(19-21-9-11-23(36)12-10-21)30(40)20-38-27-8-6-5-7-26(27)32(41)35(38)43/h5-18,31H,19-20H2,1-4H3,(H,37,42)
• InChIKey: JQOSTTONEFJOES-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.11
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 43819501) is 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-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-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide is COc1ccc(NC(=O)C(c2cc(OC)c(OC)c(OC)c2)N(Cc2ccc(Cl)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1.

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

The InChIKey is JQOSTTONEFJOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O8/c1-44-25-15-13-24(14-16-25)37-34(42)31(22-17-28(45-2)33(47-4)29(18-22)46-3)39(19-21-9-11-23(36)12-10-21)30(40)20-38-27-8-6-5-7-26(27)32(41)35(38)43/h5-18,31H,19-20H2,1-4H3,(H,37,42).

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

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 658.11 g/mol, XLogP of 5.31, 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-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 43819501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).