1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione

C56H70N8O19 — CID 157267395

About 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione

1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 157267395) has the molecular formula C56H70N8O19 and a molecular weight of 1159.21 g/mol. Its IUPAC name is 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
• PubChem CID: 157267395
• Molecular Formula: C56H70N8O19
• Molecular Weight: 1159.21 g/mol
• Exact Mass: 1158.48
• IUPAC Name: 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
• SMILES: COc1ccc(-c2ccco2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4cccc(OCCOCCOCCOCCOCCOCCn5cc(COCCOCCOCCOCCCc6c([N+](=O)[O-])cccc6[N+](=O)[O-])nn5)c4)CC3)c12
• InChI: InChI=1S/C56H70N8O19/c1-72-51-13-12-46(50-11-5-20-83-50)53-52(51)47(39-57-53)54(65)56(67)61-16-14-60(15-17-61)55(66)42-6-2-7-44(38-42)82-37-36-80-33-32-78-29-28-77-27-26-76-25-23-74-21-18-62-40-43(58-59-62)41-81-35-34-79-31-30-75-24-22-73-19-4-8-45-48(63(68)69)9-3-10-49(45)64(70)71/h2-3,5-7,9-13,20,38-40,57H,4,8,14-19,21-37,41H2,1H3
• InChIKey: AYDRJKOUCVXQBF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 305.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.21
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione (CID 157267395) is 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione is COc1ccc(-c2ccco2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4cccc(OCCOCCOCCOCCOCCOCCn5cc(COCCOCCOCCOCCCc6c([N+](=O)[O-])cccc6[N+](=O)[O-])nn5)c4)CC3)c12.

What is the InChIKey of 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione?

The InChIKey is AYDRJKOUCVXQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70N8O19/c1-72-51-13-12-46(50-11-5-20-83-50)53-52(51)47(39-57-53)54(65)56(67)61-16-14-60(15-17-61)55(66)42-6-2-7-44(38-42)82-37-36-80-33-32-78-29-28-77-27-26-76-25-23-74-21-18-62-40-43(58-59-62)41-81-35-34-79-31-30-75-24-22-73-19-4-8-45-48(63(68)69)9-3-10-49(45)64(70)71/h2-3,5-7,9-13,20,38-40,57H,4,8,14-19,21-37,41H2,1H3.

What are the key properties of 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione?

1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 1159.21 g/mol, XLogP of 5.37, 41 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,6-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]piperazin-1-yl]-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 157267395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).