N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide

C54H73N9O20 — CID 165019305

About N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide

N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide (PubChem CID 165019305) has the molecular formula C54H73N9O20 and a molecular weight of 1168.22 g/mol. Its IUPAC name is N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
• PubChem CID: 165019305
• Molecular Formula: C54H73N9O20
• Molecular Weight: 1168.22 g/mol
• Exact Mass: 1167.50
• IUPAC Name: N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
• SMILES: COc1ccc(-c2ccc(CNC(=O)COCCOCCOCCOCCOCCOCCn3cc(COCCOCCOCCOCCCc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nn3)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(C)=O)CC3)c12
• InChI: InChI=1S/C54H73N9O20/c1-40(64)59-11-13-60(14-12-59)54(67)53(66)46-36-56-52-45(8-10-49(72-2)51(46)52)48-9-7-44(83-48)35-55-50(65)39-82-33-31-80-29-27-78-25-24-77-23-22-76-21-19-74-17-15-61-37-42(57-58-61)38-81-32-30-79-28-26-75-20-18-73-16-3-4-41-5-6-43(62(68)69)34-47(41)63(70)71/h5-10,34,36-37,56H,3-4,11-33,35,38-39H2,1-2H3,(H,55,65)
• InChIKey: KXOJFQDCMCPTCF-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 334.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.22
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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 N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The IUPAC name of N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide (CID 165019305) is N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide.

What is the SMILES notation for N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The canonical SMILES for N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide is COc1ccc(-c2ccc(CNC(=O)COCCOCCOCCOCCOCCOCCn3cc(COCCOCCOCCOCCCc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nn3)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(C)=O)CC3)c12.

What is the InChIKey of N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

The InChIKey is KXOJFQDCMCPTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H73N9O20/c1-40(64)59-11-13-60(14-12-59)54(67)53(66)46-36-56-52-45(8-10-49(72-2)51(46)52)48-9-7-44(83-48)35-55-50(65)39-82-33-31-80-29-27-78-25-24-77-23-22-76-21-19-74-17-15-61-37-42(57-58-61)38-81-32-30-79-28-26-75-20-18-73-16-3-4-41-5-6-43(62(68)69)34-47(41)63(70)71/h5-10,34,36-37,56H,3-4,11-33,35,38-39H2,1-2H3,(H,55,65).

What are the key properties of N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide?

N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide has a molecular weight of 1168.22 g/mol, XLogP of 3.33, 43 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 165019305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).