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

C29H28ClN3O5 — CID 43819493

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

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide (PubChem CID 43819493) has the molecular formula C29H28ClN3O5 and a molecular weight of 534.01 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide
• PubChem CID: 43819493
• Molecular Formula: C29H28ClN3O5
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.17
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide
• SMILES: CCC(C)(C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21
• InChI: InChI=1S/C29H28ClN3O5/c1-4-29(2,28(37)31-21-13-15-22(38-3)16-14-21)33(17-19-9-11-20(30)12-10-19)25(34)18-32-24-8-6-5-7-23(24)26(35)27(32)36/h5-16H,4,17-18H2,1-3H3,(H,31,37)
• InChIKey: GPGGFVOBUBNNRF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methylbutanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide (CID 43819493) is 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21.

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

The InChIKey is GPGGFVOBUBNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5/c1-4-29(2,28(37)31-21-13-15-22(38-3)16-14-21)33(17-19-9-11-20(30)12-10-19)25(34)18-32-24-8-6-5-7-23(24)26(35)27(32)36/h5-16H,4,17-18H2,1-3H3,(H,31,37).

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

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide has a molecular weight of 534.01 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylbutanamide is sourced from PubChem (CID 43819493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).