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

C35H34Cl4N4O5 — CID 68746034

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

methyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate (PubChem CID 68746034) has the molecular formula C35H34Cl4N4O5 and a molecular weight of 732.49 g/mol. Its IUPAC name is methyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate
• PubChem CID: 68746034
• Molecular Formula: C35H34Cl4N4O5
• Molecular Weight: 732.49 g/mol
• Exact Mass: 730.13
• IUPAC Name: methyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate
• SMILES: COC(=O)CN(C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCc1c[nH]c2ccccc12)C(Cl)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C35H34Cl4N4O5/c1-48-34(46)21-42(30(38)16-22-6-10-25(36)11-7-22)32(44)18-29-35(47)43(31(39)17-23-8-12-26(37)13-9-23)20-33(45)41(29)15-14-24-19-40-28-5-3-2-4-27(24)28/h2-13,19,29-31,40H,14-18,20-21H2,1H3
• InChIKey: JVAFKNWQOOHQHN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 103.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.49
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of methyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate (CID 68746034) is methyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate is COC(=O)CN(C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCc1c[nH]c2ccccc12)C(Cl)Cc1ccc(Cl)cc1.

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

The InChIKey is JVAFKNWQOOHQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl4N4O5/c1-48-34(46)21-42(30(38)16-22-6-10-25(36)11-7-22)32(44)18-29-35(47)43(31(39)17-23-8-12-26(37)13-9-23)20-33(45)41(29)15-14-24-19-40-28-5-3-2-4-27(24)28/h2-13,19,29-31,40H,14-18,20-21H2,1H3.

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

methyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate has a molecular weight of 732.49 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-chloro-2-(4-chlorophenyl)ethyl]-[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 68746034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).