2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide

C33H33N3O6 — CID 3631672

About 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide

2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide (PubChem CID 3631672) has the molecular formula C33H33N3O6 and a molecular weight of 567.64 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 3631672
• Molecular Formula: C33H33N3O6
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)C(C(=O)Nc2ccc(OC)cc2)C2CC=CCC2)cc1
• InChI: InChI=1S/C33H33N3O6/c1-41-25-16-12-22(13-17-25)20-36(29(37)21-35-28-11-7-6-10-27(28)31(38)33(35)40)30(23-8-4-3-5-9-23)32(39)34-24-14-18-26(42-2)19-15-24/h3-4,6-7,10-19,23,30H,5,8-9,20-21H2,1-2H3,(H,34,39)
• InChIKey: KHZOYVBHMJIPOT-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide (CID 3631672) is 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide is COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)C(C(=O)Nc2ccc(OC)cc2)C2CC=CCC2)cc1.

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

The InChIKey is KHZOYVBHMJIPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O6/c1-41-25-16-12-22(13-17-25)20-36(29(37)21-35-28-11-7-6-10-27(28)31(38)33(35)40)30(23-8-4-3-5-9-23)32(39)34-24-14-18-26(42-2)19-15-24/h3-4,6-7,10-19,23,30H,5,8-9,20-21H2,1-2H3,(H,34,39).

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

2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 567.64 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3631672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).