N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide

C34H34N4O6 — CID 121238277

About N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide

N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide (PubChem CID 121238277) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide
• PubChem CID: 121238277
• Molecular Formula: C34H34N4O6
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.25
• IUPAC Name: N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(CCc3c[nH]c4ccccc34)C(=O)CN3C(=O)c4ccccc4C3=O)CCCC2)c(OC)c1
• InChI: InChI=1S/C34H34N4O6/c1-43-23-13-14-28(29(19-23)44-2)36-33(42)34(16-7-8-17-34)38(18-15-22-20-35-27-12-6-5-9-24(22)27)30(39)21-37-31(40)25-10-3-4-11-26(25)32(37)41/h3-6,9-14,19-20,35H,7-8,15-18,21H2,1-2H3,(H,36,42)
• InChIKey: YFBUKWCRTWRCSB-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 121.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide (CID 121238277) is N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide is COc1ccc(NC(=O)C2(N(CCc3c[nH]c4ccccc34)C(=O)CN3C(=O)c4ccccc4C3=O)CCCC2)c(OC)c1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide?

The InChIKey is YFBUKWCRTWRCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-43-23-13-14-28(29(19-23)44-2)36-33(42)34(16-7-8-17-34)38(18-15-22-20-35-27-12-6-5-9-24(22)27)30(39)21-37-31(40)25-10-3-4-11-26(25)32(37)41/h3-6,9-14,19-20,35H,7-8,15-18,21H2,1-2H3,(H,36,42).

What are the key properties of N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide?

N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide has a molecular weight of 594.67 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-1-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[2-(1H-indol-3-yl)ethyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 121238277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).