1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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

C125H133Br2N19O21 — CID 167588597

About 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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

1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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 (PubChem CID 167588597) has the molecular formula C125H133Br2N19O21 and a molecular weight of 2397.36 g/mol. Its IUPAC name is 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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.

Molecular Properties

• Compound Name: 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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
• PubChem CID: 167588597
• Molecular Formula: C125H133Br2N19O21
• Molecular Weight: 2397.36 g/mol
• Exact Mass: 2393.83
• IUPAC Name: 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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
• SMILES: CC(C)(C)OC(=O)N1CCC(C)(n2cc(C(=O)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(C)(n2cc(C(O)=c3ccc4nc(=O)c5cccc3c45)cn2)CC1.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.O=C1CCC(Br)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23.O=C1Nc2cccc3cccc1c23
• InChI: InChI=1S/C31H33N5O6.C26H30N4O4.C26H28N4O4.C15H23N3O3.C11H6BrNO.C11H7NO.C5H6BrNO2/c1-30(2,3)42-29(41)34-14-12-31(4,13-15-34)35-17-18(16-32-35)26(38)20-8-9-22-25-19(20)6-5-7-21(25)28(40)36(22)23-10-11-24(37)33-27(23)39;2*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;1-14(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;13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8;6-3-1-2-4(8)7-5(3)9/h5-9,16-17,23H,10-15H2,1-4H3,(H,33,37,39);5-9,14-15,22,31H,10-13H2,1-4H3,(H,28,32);5-9,14-15,31H,10-13H2,1-4H3;9-11H,5-8H2,1-4H3;1-5H,(H,13,14);1-6H,(H,12,13);3H,1-2H2,(H,7,8,9)
• InChIKey: IMVWWQKHTISQSS-UHFFFAOYSA-N
• XLogP: 19.97
• TPSA: 493.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2397.36
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

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 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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?

The IUPAC name of 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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 (CID 167588597) is 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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.

What is the SMILES notation for 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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?

The canonical SMILES for 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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 is CC(C)(C)OC(=O)N1CCC(C)(n2cc(C(=O)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.CC(C)(C)OC(=O)N1CCC(C)(n2cc(C(O)=c3ccc4nc(=O)c5cccc3c45)cn2)CC1.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.O=C1CCC(Br)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23.O=C1Nc2cccc3cccc1c23.

What is the InChIKey of 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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?

The InChIKey is IMVWWQKHTISQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6.C26H30N4O4.C26H28N4O4.C15H23N3O3.C11H6BrNO.C11H7NO.C5H6BrNO2/c1-30(2,3)42-29(41)34-14-12-31(4,13-15-34)35-17-18(16-32-35)26(38)20-8-9-22-25-19(20)6-5-7-21(25)28(40)36(22)23-10-11-24(37)33-27(23)39;2*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;1-14(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;13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8;6-3-1-2-4(8)7-5(3)9/h5-9,16-17,23H,10-15H2,1-4H3,(H,33,37,39);5-9,14-15,22,31H,10-13H2,1-4H3,(H,28,32);5-9,14-15,31H,10-13H2,1-4H3;9-11H,5-8H2,1-4H3;1-5H,(H,13,14);1-6H,(H,12,13);3H,1-2H2,(H,7,8,9).

What are the key properties of 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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?

1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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 has a molecular weight of 2397.36 g/mol, XLogP of 19.97, 11 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-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 is sourced from PubChem (CID 167588597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).