2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate

C36H39BrClN3O6 — CID 54109281

About 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate

2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate (PubChem CID 54109281) has the molecular formula C36H39BrClN3O6 and a molecular weight of 725.08 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate.

Molecular Properties

• Compound Name: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate
• PubChem CID: 54109281
• Molecular Formula: C36H39BrClN3O6
• Molecular Weight: 725.08 g/mol
• Exact Mass: 723.17
• IUPAC Name: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate
• SMILES: COc1ccc2c(c1)c(CC(=O)OCCOC(=O)c1cc(Br)c(N)c(CNCC3CCCCC3)c1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H39BrClN3O6/c1-22-29(30-18-28(45-2)12-13-32(30)41(22)35(43)24-8-10-27(38)11-9-24)19-33(42)46-14-15-47-36(44)25-16-26(34(39)31(37)17-25)21-40-20-23-6-4-3-5-7-23/h8-13,16-18,23,40H,3-7,14-15,19-21,39H2,1-2H3
• InChIKey: NFYAAKLMVBSSBD-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.08
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate?

The IUPAC name of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate (CID 54109281) is 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate.

What is the SMILES notation for 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate?

The canonical SMILES for 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate is COc1ccc2c(c1)c(CC(=O)OCCOC(=O)c1cc(Br)c(N)c(CNCC3CCCCC3)c1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate?

The InChIKey is NFYAAKLMVBSSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BrClN3O6/c1-22-29(30-18-28(45-2)12-13-32(30)41(22)35(43)24-8-10-27(38)11-9-24)19-33(42)46-14-15-47-36(44)25-16-26(34(39)31(37)17-25)21-40-20-23-6-4-3-5-7-23/h8-13,16-18,23,40H,3-7,14-15,19-21,39H2,1-2H3.

What are the key properties of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate?

2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate has a molecular weight of 725.08 g/mol, XLogP of 7.26, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 4-amino-3-bromo-5-[(cyclohexylmethylamino)methyl]benzoate is sourced from PubChem (CID 54109281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).