2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide

C56H62Cl2N8O8 — CID 72544156

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide (PubChem CID 72544156) has the molecular formula C56H62Cl2N8O8 and a molecular weight of 1046.07 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide
• PubChem CID: 72544156
• Molecular Formula: C56H62Cl2N8O8
• Molecular Weight: 1046.07 g/mol
• Exact Mass: 1044.41
• IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide
• SMILES: COc1ccc2c(c1)c(CC(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)=CC1=O)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C56H62Cl2N8O8/c1-35-43(45-29-41(73-3)17-19-49(45)65(35)55(71)37-9-13-39(57)14-10-37)31-53(69)63-27-7-23-59-21-5-25-61-47-33-52(68)48(34-51(47)67)62-26-6-22-60-24-8-28-64-54(70)32-44-36(2)66(50-20-18-42(74-4)30-46(44)50)56(72)38-11-15-40(58)16-12-38/h9-20,29-30,33-34,59-62H,5-8,21-28,31-32H2,1-4H3,(H,63,69)(H,64,70)
• InChIKey: JHUOXQBVHUYPEY-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 202.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1046.07
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide?

The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide (CID 72544156) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide.

What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide?

The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)=CC1=O)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide?

The InChIKey is JHUOXQBVHUYPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62Cl2N8O8/c1-35-43(45-29-41(73-3)17-19-49(45)65(35)55(71)37-9-13-39(57)14-10-37)31-53(69)63-27-7-23-59-21-5-25-61-47-33-52(68)48(34-51(47)67)62-26-6-22-60-24-8-28-64-54(70)32-44-36(2)66(50-20-18-42(74-4)30-46(44)50)56(72)38-11-15-40(58)16-12-38/h9-20,29-30,33-34,59-62H,5-8,21-28,31-32H2,1-4H3,(H,63,69)(H,64,70).

What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide?

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide has a molecular weight of 1046.07 g/mol, XLogP of 6.77, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[3-[[4-[3-[3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]acetamide is sourced from PubChem (CID 72544156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).