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

C32H35BrClN3O6 — CID 20516163

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

2-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (PubChem CID 20516163) has the molecular formula C32H35BrClN3O6 and a molecular weight of 673.00 g/mol. Its IUPAC name is 2-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.

Molecular Properties

• Compound Name: 2-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
• PubChem CID: 20516163
• Molecular Formula: C32H35BrClN3O6
• Molecular Weight: 673.00 g/mol
• Exact Mass: 671.14
• IUPAC Name: 2-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
• SMILES: CC(=O)OCCOC(=O)c1cc(Br)c(N)c(CNC(C)C)c1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C17H14ClNO2.C15H21BrN2O4/c1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12;1-9(2)18-8-12-6-11(7-13(16)14(12)17)15(20)22-5-4-21-10(3)19/h3-10H,1-2H3;6-7,9,18H,4-5,8,17H2,1-3H3
• InChIKey: RUWJGBYKQUUYHW-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.00
LogP ≤ 5	6.55
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-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?

The IUPAC name of 2-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (CID 20516163) is 2-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.

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

The canonical SMILES for 2-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is CC(=O)OCCOC(=O)c1cc(Br)c(N)c(CNC(C)C)c1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1.

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

The InChIKey is RUWJGBYKQUUYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2.C15H21BrN2O4/c1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12;1-9(2)18-8-12-6-11(7-13(16)14(12)17)15(20)22-5-4-21-10(3)19/h3-10H,1-2H3;6-7,9,18H,4-5,8,17H2,1-3H3.

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

2-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone has a molecular weight of 673.00 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is sourced from PubChem (CID 20516163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).