cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate

C66H85BrN4O11Pd — CID 159086439

About cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate

cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate (PubChem CID 159086439) has the molecular formula C66H85BrN4O11Pd and a molecular weight of 1296.75 g/mol. Its IUPAC name is cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate.

Molecular Properties

• Compound Name: cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate
• PubChem CID: 159086439
• Molecular Formula: C66H85BrN4O11Pd
• Molecular Weight: 1296.75 g/mol
• Exact Mass: 1294.44
• IUPAC Name: cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate
• SMILES: C.C.CO.COC(=O)c1ccc2c(C3=CCCCC3)c[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.O.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCCC1.[Pd]
• InChI: InChI=1S/C16H18BrNO2.C16H19NO2.C16H17NO2.C9H7NO2.C6H10O.CH4O.2CH4.H2O.Pd/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;2*1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6;1-2;;;;/h7-10,18H,2-6H2,1H3;7-11,17H,2-6H2,1H3;5,7-10,17H,2-4,6H2,1H3;1-5,10H,(H,11,12);1-5H2;2H,1H3;2*1H4;1H2
• InChIKey: XLUNWKBYNRHRLI-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 248.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.75
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate?

The IUPAC name of cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate (CID 159086439) is cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate.

What is the SMILES notation for cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate?

The canonical SMILES for cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate is C.C.CO.COC(=O)c1ccc2c(C3=CCCCC3)c[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.O.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCCC1.[Pd].

What is the InChIKey of cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate?

The InChIKey is XLUNWKBYNRHRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2.C16H19NO2.C16H17NO2.C9H7NO2.C6H10O.CH4O.2CH4.H2O.Pd/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;2*1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6;1-2;;;;/h7-10,18H,2-6H2,1H3;7-11,17H,2-6H2,1H3;5,7-10,17H,2-4,6H2,1H3;1-5,10H,(H,11,12);1-5H2;2H,1H3;2*1H4;1H2;.

What are the key properties of cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate?

cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate has a molecular weight of 1296.75 g/mol, XLogP of 16.12, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate is sourced from PubChem (CID 159086439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).