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

C31H36Cl2N4O6 — CID 68750045

About ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(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-(1H-indol-3-yl)ethyl]amino]acetate (PubChem CID 68750045) has the molecular formula C31H36Cl2N4O6 and a molecular weight of 631.56 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-(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-(1H-indol-3-yl)ethyl]amino]acetate
• PubChem CID: 68750045
• Molecular Formula: C31H36Cl2N4O6
• Molecular Weight: 631.56 g/mol
• Exact Mass: 630.20
• IUPAC Name: ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
• SMILES: CCOC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCOC
• InChI: InChI=1S/C31H36Cl2N4O6/c1-3-43-30(40)20-35(13-12-22-18-34-25-7-5-4-6-24(22)25)28(38)17-26-31(41)37(19-29(39)36(26)14-15-42-2)27(33)16-21-8-10-23(32)11-9-21/h4-11,18,26-27,34H,3,12-17,19-20H2,1-2H3
• InChIKey: DQMJQUJJHAWKRN-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.56
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(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-(1H-indol-3-yl)ethyl]amino]acetate (CID 68750045) is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(2-methoxyethyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(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-(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-(1H-indol-3-yl)ethyl]amino]acetate is CCOC(=O)CN(CCc1c[nH]c2ccccc12)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-(1H-indol-3-yl)ethyl]amino]acetate?

The InChIKey is DQMJQUJJHAWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N4O6/c1-3-43-30(40)20-35(13-12-22-18-34-25-7-5-4-6-24(22)25)28(38)17-26-31(41)37(19-29(39)36(26)14-15-42-2)27(33)16-21-8-10-23(32)11-9-21/h4-11,18,26-27,34H,3,12-17,19-20H2,1-2H3.

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-(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-(1H-indol-3-yl)ethyl]amino]acetate has a molecular weight of 631.56 g/mol, XLogP of 3.64, 14 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1H-indol-3-yl)ethyl]amino]acetate is sourced from PubChem (CID 68750045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).