1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide

C33H30N4O5S — CID 43819519

About 1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide

1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide (PubChem CID 43819519) has the molecular formula C33H30N4O5S and a molecular weight of 594.69 g/mol. Its IUPAC name is 1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide
• PubChem CID: 43819519
• Molecular Formula: C33H30N4O5S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.19
• IUPAC Name: 1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(Cc3nc(-c4ccccc4)cs3)C(=O)CN3C(=O)C(=O)c4ccccc43)CCCC2)cc1
• InChI: InChI=1S/C33H30N4O5S/c1-42-24-15-13-23(14-16-24)34-32(41)33(17-7-8-18-33)37(19-28-35-26(21-43-28)22-9-3-2-4-10-22)29(38)20-36-27-12-6-5-11-25(27)30(39)31(36)40/h2-6,9-16,21H,7-8,17-20H2,1H3,(H,34,41)
• InChIKey: MKEYSWBAAOAHPG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide?

The IUPAC name of 1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide (CID 43819519) is 1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide.

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

The canonical SMILES for 1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3nc(-c4ccccc4)cs3)C(=O)CN3C(=O)C(=O)c4ccccc43)CCCC2)cc1.

What is the InChIKey of 1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide?

The InChIKey is MKEYSWBAAOAHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O5S/c1-42-24-15-13-23(14-16-24)34-32(41)33(17-7-8-18-33)37(19-28-35-26(21-43-28)22-9-3-2-4-10-22)29(38)20-36-27-12-6-5-11-25(27)30(39)31(36)40/h2-6,9-16,21H,7-8,17-20H2,1H3,(H,34,41).

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

1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 43819519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).