tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate)

C96H97Br2Cl4IN16O14 — CID 161312121

About tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate)

tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate) (PubChem CID 161312121) has the molecular formula C96H97Br2Cl4IN16O14 and a molecular weight of 2127.45 g/mol. Its IUPAC name is tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate).

Molecular Properties

• Compound Name: tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate)
• PubChem CID: 161312121
• Molecular Formula: C96H97Br2Cl4IN16O14
• Molecular Weight: 2127.45 g/mol
• Exact Mass: 2122.35
• IUPAC Name: tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate)
• SMILES: CC(C)(C)OC(=O)N1Cc2c(I)c(Cl)cc(Br)c2C1=O.Cn1ccc2c(-c3c(Cl)cc(Br)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3c(Cl)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3c(Cl)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21
• InChI: InChI=1S/2C31H33ClN6O4.C21H19BrClN3O3.C13H12BrClINO3/c2*1-31(2,3)42-30(41)38-17-22-26(20-7-11-33-28-21(20)10-12-36(28)4)23(32)15-24(27(22)29(38)40)35-25-6-5-18(16-34-25)37-13-8-19(39)9-14-37;1-21(2,3)29-20(28)26-10-13-16(15(23)9-14(22)17(13)19(26)27)11-5-7-24-18-12(11)6-8-25(18)4;1-13(2,3)20-12(19)17-5-6-9(11(17)18)7(14)4-8(15)10(6)16/h2*5-7,10-12,15-16,19,39H,8-9,13-14,17H2,1-4H3,(H,34,35);5-9H,10H2,1-4H3;4H,5H2,1-3H3
• InChIKey: VJALSVYKFPOFIL-UHFFFAOYSA-N
• XLogP: 21.91
• TPSA: 336.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 9
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.45
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate)?

The IUPAC name of tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate) (CID 161312121) is tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate).

What is the SMILES notation for tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate)?

The canonical SMILES for tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate) is CC(C)(C)OC(=O)N1Cc2c(I)c(Cl)cc(Br)c2C1=O.Cn1ccc2c(-c3c(Cl)cc(Br)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3c(Cl)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3c(Cl)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.

What is the InChIKey of tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate)?

The InChIKey is VJALSVYKFPOFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H33ClN6O4.C21H19BrClN3O3.C13H12BrClINO3/c2*1-31(2,3)42-30(41)38-17-22-26(20-7-11-33-28-21(20)10-12-36(28)4)23(32)15-24(27(22)29(38)40)35-25-6-5-18(16-34-25)37-13-8-19(39)9-14-37;1-21(2,3)29-20(28)26-10-13-16(15(23)9-14(22)17(13)19(26)27)11-5-7-24-18-12(11)6-8-25(18)4;1-13(2,3)20-12(19)17-5-6-9(11(17)18)7(14)4-8(15)10(6)16/h2*5-7,10-12,15-16,19,39H,8-9,13-14,17H2,1-4H3,(H,34,35);5-9H,10H2,1-4H3;4H,5H2,1-3H3.

What are the key properties of tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate)?

tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate) has a molecular weight of 2127.45 g/mol, XLogP of 21.91, 9 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-bromo-6-chloro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-chloro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate) is sourced from PubChem (CID 161312121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).