[4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C41H48BrClN4O5 — CID 54572668

About [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 54572668) has the molecular formula C41H48BrClN4O5 and a molecular weight of 792.22 g/mol. Its IUPAC name is [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• PubChem CID: 54572668
• Molecular Formula: C41H48BrClN4O5
• Molecular Weight: 792.22 g/mol
• Exact Mass: 790.25
• IUPAC Name: [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• SMILES: CCN(Cc1cc(C(=O)NC2CCC(OC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)CC2)cc(Br)c1N)C1CCCCC1
• InChI: InChI=1S/C41H48BrClN4O5/c1-4-46(31-8-6-5-7-9-31)24-28-20-27(21-36(42)39(28)44)40(49)45-30-14-16-32(17-15-30)52-38(48)23-34-25(2)47(37-19-18-33(51-3)22-35(34)37)41(50)26-10-12-29(43)13-11-26/h10-13,18-22,30-32H,4-9,14-17,23-24,44H2,1-3H3,(H,45,49)
• InChIKey: ZYKOBLPKYODYPJ-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.22
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The IUPAC name of [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 54572668) is [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

What is the SMILES notation for [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The canonical SMILES for [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is CCN(Cc1cc(C(=O)NC2CCC(OC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)CC2)cc(Br)c1N)C1CCCCC1.

What is the InChIKey of [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The InChIKey is ZYKOBLPKYODYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48BrClN4O5/c1-4-46(31-8-6-5-7-9-31)24-28-20-27(21-36(42)39(28)44)40(49)45-30-14-16-32(17-15-30)52-38(48)23-34-25(2)47(37-19-18-33(51-3)22-35(34)37)41(50)26-10-12-29(43)13-11-26/h10-13,18-22,30-32H,4-9,14-17,23-24,44H2,1-3H3,(H,45,49).

What are the key properties of [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

[4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 792.22 g/mol, XLogP of 8.63, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]amino]cyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 54572668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).