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

C43H47BrClN3O6 — CID 20516078

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

(2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (PubChem CID 20516078) has the molecular formula C43H47BrClN3O6 and a molecular weight of 817.22 g/mol. Its IUPAC name is (2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone.

Molecular Properties

• Compound Name: (2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
• PubChem CID: 20516078
• Molecular Formula: C43H47BrClN3O6
• Molecular Weight: 817.22 g/mol
• Exact Mass: 815.23
• IUPAC Name: (2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
• SMILES: CCN(Cc1cc(C(=O)OC(COC(C)=O)c2ccccc2)cc(Br)c1N)C1CCCCC1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H33BrN2O4.C17H14ClNO2/c1-3-29(22-12-8-5-9-13-22)16-21-14-20(15-23(27)25(21)28)26(31)33-24(17-32-18(2)30)19-10-6-4-7-11-19;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h4,6-7,10-11,14-15,22,24H,3,5,8-9,12-13,16-17,28H2,1-2H3;3-10H,1-2H3
• InChIKey: UCOHBUYWAFRFGR-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.22
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone (CID 20516078) is (2-acetyloxy-1-phenylethyl) 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-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone?

The canonical SMILES for (2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is CCN(Cc1cc(C(=O)OC(COC(C)=O)c2ccccc2)cc(Br)c1N)C1CCCCC1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1.

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

The InChIKey is UCOHBUYWAFRFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O4.C17H14ClNO2/c1-3-29(22-12-8-5-9-13-22)16-21-14-20(15-23(27)25(21)28)26(31)33-24(17-32-18(2)30)19-10-6-4-7-11-19;1-11-9-13-10-15(21-2)7-8-16(13)19(11)17(20)12-3-5-14(18)6-4-12/h4,6-7,10-11,14-15,22,24H,3,5,8-9,12-13,16-17,28H2,1-2H3;3-10H,1-2H3.

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

(2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone has a molecular weight of 817.22 g/mol, XLogP of 9.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone is sourced from PubChem (CID 20516078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).