ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C51H64BrN7O8S — CID 153463128

About ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 153463128) has the molecular formula C51H64BrN7O8S and a molecular weight of 1015.08 g/mol. Its IUPAC name is ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• PubChem CID: 153463128
• Molecular Formula: C51H64BrN7O8S
• Molecular Weight: 1015.08 g/mol
• Exact Mass: 1013.37
• IUPAC Name: ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2cccc(C(CCNCC(=O)OC(C)(C)C)c3c(COc4ccc(N5CCN(S(=O)(=O)N(C)C)CC5)cc4)nn(C)c3CBr)c2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C51H64BrN7O8S/c1-8-64-50(61)49-41(18-13-31-65-45-20-11-15-35-14-9-10-16-38(35)45)47-39(17-12-19-42(47)54-49)40(25-26-53-33-46(60)67-51(2,3)4)48-43(55-57(7)44(48)32-52)34-66-37-23-21-36(22-24-37)58-27-29-59(30-28-58)68(62,63)56(5)6/h9-12,14-17,19-24,40,53-54H,8,13,18,25-34H2,1-7H3
• InChIKey: UWNGKPTZIYJUEH-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 160.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.08
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The IUPAC name of ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 153463128) is ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cccc(C(CCNCC(=O)OC(C)(C)C)c3c(COc4ccc(N5CCN(S(=O)(=O)N(C)C)CC5)cc4)nn(C)c3CBr)c2c1CCCOc1cccc2ccccc12.

What is the InChIKey of ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The InChIKey is UWNGKPTZIYJUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64BrN7O8S/c1-8-64-50(61)49-41(18-13-31-65-45-20-11-15-35-14-9-10-16-38(35)45)47-39(17-12-19-42(47)54-49)40(25-26-53-33-46(60)67-51(2,3)4)48-43(55-57(7)44(48)32-52)34-66-37-23-21-36(22-24-37)58-27-29-59(30-28-58)68(62,63)56(5)6/h9-12,14-17,19-24,40,53-54H,8,13,18,25-34H2,1-7H3.

What are the key properties of ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 1015.08 g/mol, XLogP of 8.10, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 153463128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).