4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate

C₅₅H₅₀Br₂N₂O₁₀ — CID 159531819

About 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate

4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate (PubChem CID 159531819) has the molecular formula C₅₅H₅₀Br₂N₂O₁₀ and a molecular weight of 1058.82 g/mol. Its IUPAC name is 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate
• PubChem CID: 159531819
• Molecular Formula: C₅₅H₅₀Br₂N₂O₁₀
• Molecular Weight: 1058.82 g/mol
• Exact Mass: 1056.18
• IUPAC Name: 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H26BrNO5.C27H24BrNO5/c1-28(2,3)35-26(31)19-12-10-18(11-13-19)17-30-24-15-21(34-20-8-6-5-7-9-20)14-23(29)22(24)16-25(30)27(32)33-4;1-27(2,3)34-26(32)18-11-9-17(10-12-18)16-29-23-14-20(33-19-7-5-4-6-8-19)13-22(28)21(23)15-24(29)25(30)31/h5-16H,17H2,1-4H3;4-15H,16H2,1-3H3,(H,30,31)
• InChIKey: MDCAZSILYJGWGK-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 144.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.82
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate?

The IUPAC name of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate (CID 159531819) is 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate.

What is the SMILES notation for 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate?

The canonical SMILES for 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate is CC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Oc4ccccc4)cc32)cc1.COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate?

The InChIKey is MDCAZSILYJGWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO5.C27H24BrNO5/c1-28(2,3)35-26(31)19-12-10-18(11-13-19)17-30-24-15-21(34-20-8-6-5-7-9-20)14-23(29)22(24)16-25(30)27(32)33-4;1-27(2,3)34-26(32)18-11-9-17(10-12-18)16-29-23-14-20(33-19-7-5-4-6-8-19)13-22(28)21(23)15-24(29)25(30)31/h5-16H,17H2,1-4H3;4-15H,16H2,1-3H3,(H,30,31).

What are the key properties of 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate?

4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate has a molecular weight of 1058.82 g/mol, XLogP of 13.88, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylic acid;methyl 4-bromo-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-6-phenoxyindole-2-carboxylate is sourced from PubChem (CID 159531819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159531819 — identifiers, structure, computed properties (public domain)

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