ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate

C32H38Cl2N4O7 — CID 68752310

About ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate

ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate (PubChem CID 68752310) has the molecular formula C32H38Cl2N4O7 and a molecular weight of 661.58 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate
• PubChem CID: 68752310
• Molecular Formula: C32H38Cl2N4O7
• Molecular Weight: 661.58 g/mol
• Exact Mass: 660.21
• IUPAC Name: ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate
• SMILES: CCOC(=O)CN(CCc1c[nH]c2ccc(OC)cc12)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCOC
• InChI: InChI=1S/C32H38Cl2N4O7/c1-4-45-31(41)20-36(12-11-22-18-35-26-10-9-24(44-3)16-25(22)26)29(39)17-27-32(42)38(19-30(40)37(27)13-14-43-2)28(34)15-21-5-7-23(33)8-6-21/h5-10,16,18,27-28,35H,4,11-15,17,19-20H2,1-3H3
• InChIKey: LVZJWXKUOYOVLT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.58
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate (CID 68752310) is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate is CCOC(=O)CN(CCc1c[nH]c2ccc(OC)cc12)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCOC.

What is the InChIKey of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate?

The InChIKey is LVZJWXKUOYOVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N4O7/c1-4-45-31(41)20-36(12-11-22-18-35-26-10-9-24(44-3)16-25(22)26)29(39)17-27-32(42)38(19-30(40)37(27)13-14-43-2)28(34)15-21-5-7-23(33)8-6-21/h5-10,16,18,27-28,35H,4,11-15,17,19-20H2,1-3H3.

What are the key properties of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate?

ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate has a molecular weight of 661.58 g/mol, XLogP of 3.65, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]acetate is sourced from PubChem (CID 68752310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).