6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde

C111H124Br2N16O15S — CID 167594609

About 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde

6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde (PubChem CID 167594609) has the molecular formula C111H124Br2N16O15S and a molecular weight of 2114.18 g/mol. Its IUPAC name is 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde
• PubChem CID: 167594609
• Molecular Formula: C111H124Br2N16O15S
• Molecular Weight: 2114.18 g/mol
• Exact Mass: 2110.75
• IUPAC Name: 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde
• SMILES: CS(=O)(=O)OC1CCCCC1.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCCCC6)c5)ccc2c34)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23.O=C1Nc2ccc(C(O)c3cnn(C4CCCCC4)c3)c3cccc1c23.O=C1Nc2ccc(Cc3cnn(C4CCCCC4)c3)c3cccc1c23.O=Cc1cn[nH]c1.O=Cc1cnn(C2CCCCC2)c1.OC1CCCCC1
• InChI: InChI=1S/C26H26N4O3.C21H21N3O2.C21H21N3O.C11H6BrNO.C10H14N2O.C7H14O3S.C6H12O.C5H6BrNO2.C4H4N2O/c31-23-12-11-22(25(32)28-23)30-21-10-9-17(19-7-4-8-20(24(19)21)26(30)33)13-16-14-27-29(15-16)18-5-2-1-3-6-18;25-20(13-11-22-24(12-13)14-5-2-1-3-6-14)16-9-10-18-19-15(16)7-4-8-17(19)21(26)23-18;25-21-18-8-4-7-17-15(9-10-19(23-21)20(17)18)11-14-12-22-24(13-14)16-5-2-1-3-6-16;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;13-8-9-6-11-12(7-9)10-4-2-1-3-5-10;1-11(8,9)10-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;6-3-1-2-4(8)7-5(3)9;7-3-4-1-5-6-2-4/h4,7-10,14-15,18,22H,1-3,5-6,11-13H2,(H,28,31,32);4,7-12,14,20,25H,1-3,5-6H2,(H,23,26);4,7-10,12-13,16H,1-3,5-6,11H2,(H,23,25);1-5H,(H,13,14);6-8,10H,1-5H2;7H,2-6H2,1H3;6-7H,1-5H2;3H,1-2H2,(H,7,8,9);1-3H,(H,5,6)
• InChIKey: IWSHQKCLWLAVOI-UHFFFAOYSA-N
• XLogP: 21.17
• TPSA: 417.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2114.18
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde?

The IUPAC name of 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde (CID 167594609) is 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde.

What is the SMILES notation for 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde?

The canonical SMILES for 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde is CS(=O)(=O)OC1CCCCC1.O=C1CCC(Br)C(=O)N1.O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCCCC6)c5)ccc2c34)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23.O=C1Nc2ccc(C(O)c3cnn(C4CCCCC4)c3)c3cccc1c23.O=C1Nc2ccc(Cc3cnn(C4CCCCC4)c3)c3cccc1c23.O=Cc1cn[nH]c1.O=Cc1cnn(C2CCCCC2)c1.OC1CCCCC1.

What is the InChIKey of 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde?

The InChIKey is IWSHQKCLWLAVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.C21H21N3O2.C21H21N3O.C11H6BrNO.C10H14N2O.C7H14O3S.C6H12O.C5H6BrNO2.C4H4N2O/c31-23-12-11-22(25(32)28-23)30-21-10-9-17(19-7-4-8-20(24(19)21)26(30)33)13-16-14-27-29(15-16)18-5-2-1-3-6-18;25-20(13-11-22-24(12-13)14-5-2-1-3-6-14)16-9-10-18-19-15(16)7-4-8-17(19)21(26)23-18;25-21-18-8-4-7-17-15(9-10-19(23-21)20(17)18)11-14-12-22-24(13-14)16-5-2-1-3-6-16;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;13-8-9-6-11-12(7-9)10-4-2-1-3-5-10;1-11(8,9)10-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;6-3-1-2-4(8)7-5(3)9;7-3-4-1-5-6-2-4/h4,7-10,14-15,18,22H,1-3,5-6,11-13H2,(H,28,31,32);4,7-12,14,20,25H,1-3,5-6H2,(H,23,26);4,7-10,12-13,16H,1-3,5-6,11H2,(H,23,25);1-5H,(H,13,14);6-8,10H,1-5H2;7H,2-6H2,1H3;6-7H,1-5H2;3H,1-2H2,(H,7,8,9);1-3H,(H,5,6).

What are the key properties of 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde?

6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde has a molecular weight of 2114.18 g/mol, XLogP of 21.17, 15 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;cyclohexanol;cyclohexyl methanesulfonate;1-cyclohexylpyrazole-4-carbaldehyde;6-[(1-cyclohexylpyrazol-4-yl)-hydroxymethyl]-1H-benzo[cd]indol-2-one;6-[(1-cyclohexylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(1-cyclohexylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 167594609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).