6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride

C164H176Br2ClN25O19 — CID 167545612

About 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride

6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride (PubChem CID 167545612) has the molecular formula C164H176Br2ClN25O19 and a molecular weight of 2996.63 g/mol. Its IUPAC name is 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride.

Molecular Properties

• Compound Name: 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride
• PubChem CID: 167545612
• Molecular Formula: C164H176Br2ClN25O19
• Molecular Weight: 2996.63 g/mol
• Exact Mass: 2992.16
• IUPAC Name: 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(C)(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(C)(n2cc(C=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(C)(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)C23C4C5C6C4C2C6C53)CC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCNCC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCNCC1.Cl.O=C(O)C12C3C4C5C3C1C5C42.O=C1CCC(Br)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23
• InChI: InChI=1S/C30H28N4O2.C26H30N4O4.C26H30N4O3.2C21H22N4O.C15H23N3O3.C11H6BrNO.C9H8O2.C5H6BrNO2.ClH/c1-29(7-9-33(10-8-29)28(36)30-24-21-20-22(24)26(30)23(20)25(21)30)34-13-14(12-31-34)11-15-5-6-18-19-16(15)3-2-4-17(19)27(35)32-18;1-25(2,3)34-24(33)29-12-10-26(4,11-13-29)30-15-16(14-27-30)22(31)18-8-9-20-21-17(18)6-5-7-19(21)23(32)28-20;1-25(2,3)33-24(32)29-12-10-26(4,11-13-29)30-16-17(15-27-30)14-18-8-9-21-22-19(18)6-5-7-20(22)23(31)28-21;2*1-21(7-9-22-10-8-21)25-13-14(12-23-25)11-15-5-6-18-19-16(15)3-2-4-17(19)20(26)24-18;1-14(2,3)21-13(20)17-7-5-15(4,6-8-17)18-10-12(11-19)9-16-18;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9;6-3-1-2-4(8)7-5(3)9;/h2-6,12-13,20-26H,7-11H2,1H3,(H,32,35);5-9,14-15,22,31H,10-13H2,1-4H3,(H,28,32);5-9,15-16H,10-14H2,1-4H3,(H,28,31);2*2-6,12-13,22H,7-11H2,1H3,(H,24,26);9-11H,5-8H2,1-4H3;1-5H,(H,13,14);1-7H,(H,10,11);3H,1-2H2,(H,7,8,9);1H
• InChIKey: XMSZCSPVQOXPMW-UHFFFAOYSA-N
• XLogP: 26.51
• TPSA: 535.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2996.63
LogP ≤ 5	26.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride?

The IUPAC name of 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride (CID 167545612) is 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride.

What is the SMILES notation for 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride?

The canonical SMILES for 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride is CC(C)(C)OC(=O)N1CCC(C)(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(C)(n2cc(C=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(C)(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCN(C(=O)C23C4C5C6C4C2C6C53)CC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCNCC1.CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CCNCC1.Cl.O=C(O)C12C3C4C5C3C1C5C42.O=C1CCC(Br)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23.

What is the InChIKey of 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride?

The InChIKey is XMSZCSPVQOXPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2.C26H30N4O4.C26H30N4O3.2C21H22N4O.C15H23N3O3.C11H6BrNO.C9H8O2.C5H6BrNO2.ClH/c1-29(7-9-33(10-8-29)28(36)30-24-21-20-22(24)26(30)23(20)25(21)30)34-13-14(12-31-34)11-15-5-6-18-19-16(15)3-2-4-17(19)27(35)32-18;1-25(2,3)34-24(33)29-12-10-26(4,11-13-29)30-15-16(14-27-30)22(31)18-8-9-20-21-17(18)6-5-7-19(21)23(32)28-20;1-25(2,3)33-24(32)29-12-10-26(4,11-13-29)30-16-17(15-27-30)14-18-8-9-21-22-19(18)6-5-7-20(22)23(31)28-21;2*1-21(7-9-22-10-8-21)25-13-14(12-23-25)11-15-5-6-18-19-16(15)3-2-4-17(19)20(26)24-18;1-14(2,3)21-13(20)17-7-5-15(4,6-8-17)18-10-12(11-19)9-16-18;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9;6-3-1-2-4(8)7-5(3)9;/h2-6,12-13,20-26H,7-11H2,1H3,(H,32,35);5-9,14-15,22,31H,10-13H2,1-4H3,(H,28,32);5-9,15-16H,10-14H2,1-4H3,(H,28,31);2*2-6,12-13,22H,7-11H2,1H3,(H,24,26);9-11H,5-8H2,1-4H3;1-5H,(H,13,14);1-7H,(H,10,11);3H,1-2H2,(H,7,8,9);1H.

What are the key properties of 6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride?

6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride has a molecular weight of 2996.63 g/mol, XLogP of 26.51, 19 rotatable bonds, 11 hydrogen bond donors, and 32 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;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride is sourced from PubChem (CID 167545612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).