2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone

C39H48BrClN4O6 — CID 20516231

About 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone

2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (PubChem CID 20516231) has the molecular formula C39H48BrClN4O6 and a molecular weight of 784.19 g/mol. Its IUPAC name is 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.

Molecular Properties

• Compound Name: 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
• PubChem CID: 20516231
• Molecular Formula: C39H48BrClN4O6
• Molecular Weight: 784.19 g/mol
• Exact Mass: 782.24
• IUPAC Name: 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
• SMILES: CCN(Cc1cc(C(=O)OCCNCCOC(C)=O)cc(Br)c1N)C1CCCCC1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H34BrN3O4.C17H14ClNO2/c1-3-26(19-7-5-4-6-8-19)15-18-13-17(14-20(23)21(18)24)22(28)30-12-10-25-9-11-29-16(2)27;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h13-14,19,25H,3-12,15,24H2,1-2H3;3-10H,1-2H3
• InChIKey: RKGCGYSBWOCTNJ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.19
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?

The IUPAC name of 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (CID 20516231) is 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.

What is the SMILES notation for 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?

The canonical SMILES for 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is CCN(Cc1cc(C(=O)OCCNCCOC(C)=O)cc(Br)c1N)C1CCCCC1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?

The InChIKey is RKGCGYSBWOCTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrN3O4.C17H14ClNO2/c1-3-26(19-7-5-4-6-8-19)15-18-13-17(14-20(23)21(18)24)22(28)30-12-10-25-9-11-29-16(2)27;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h13-14,19,25H,3-12,15,24H2,1-2H3;3-10H,1-2H3.

What are the key properties of 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?

2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone has a molecular weight of 784.19 g/mol, XLogP of 7.80, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-acetyloxyethylamino)ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is sourced from PubChem (CID 20516231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).