5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

C36H41BrClN3O6 — CID 20516020

About 5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516020) has the molecular formula C36H41BrClN3O6 and a molecular weight of 727.10 g/mol. Its IUPAC name is 5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

• Compound Name: 5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
• PubChem CID: 20516020
• Molecular Formula: C36H41BrClN3O6
• Molecular Weight: 727.10 g/mol
• Exact Mass: 725.19
• IUPAC Name: 5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
• SMILES: CCN(CC)Cc1cc(C(=O)OCCCCCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc(Br)c1N
• InChI: InChI=1S/C36H41BrClN3O6/c1-5-40(6-2)22-26-18-25(19-31(37)34(26)39)36(44)47-17-9-7-8-16-46-33(42)21-29-23(3)41(32-15-14-28(45-4)20-30(29)32)35(43)24-10-12-27(38)13-11-24/h10-15,18-20H,5-9,16-17,21-22,39H2,1-4H3
• InChIKey: YNDBCGNOILUXAA-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.10
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
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 5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?

The IUPAC name of 5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516020) is 5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

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

The canonical SMILES for 5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCCCCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc(Br)c1N.

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

The InChIKey is YNDBCGNOILUXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41BrClN3O6/c1-5-40(6-2)22-26-18-25(19-31(37)34(26)39)36(44)47-17-9-7-8-16-46-33(42)21-29-23(3)41(32-15-14-28(45-4)20-30(29)32)35(43)24-10-12-27(38)13-11-24/h10-15,18-20H,5-9,16-17,21-22,39H2,1-4H3.

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

5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 727.10 g/mol, XLogP of 7.60, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).