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

C36H44BrClN4O6 — CID 20516349

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

2-[2-acetyloxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (PubChem CID 20516349) has the molecular formula C36H44BrClN4O6 and a molecular weight of 744.13 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.

Molecular Properties

• Compound Name: 2-[2-acetyloxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
• PubChem CID: 20516349
• Molecular Formula: C36H44BrClN4O6
• Molecular Weight: 744.13 g/mol
• Exact Mass: 742.21
• IUPAC Name: 2-[2-acetyloxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
• SMILES: CCN(CC)Cc1cc(C(=O)OCCN(C)CCOC(C)=O)cc(Br)c1N.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C19H30BrN3O4.C17H14ClNO2/c1-5-23(6-2)13-16-11-15(12-17(20)18(16)21)19(25)27-10-8-22(4)7-9-26-14(3)24;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h11-12H,5-10,13,21H2,1-4H3;3-10H,1-2H3
• InChIKey: IRJTUYWEMGLISQ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.13
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-acetyloxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (CID 20516349) is 2-[2-acetyloxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.

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

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

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

The InChIKey is IRJTUYWEMGLISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O4.C17H14ClNO2/c1-5-23(6-2)13-16-11-15(12-17(20)18(16)21)19(25)27-10-8-22(4)7-9-26-14(3)24;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h11-12H,5-10,13,21H2,1-4H3;3-10H,1-2H3.

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

2-[2-acetyloxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone has a molecular weight of 744.13 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyloxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is sourced from PubChem (CID 20516349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).