2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine

C127H143BBr3Cl8N17O25 — CID 157198592

About 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine

2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine (PubChem CID 157198592) has the molecular formula C127H143BBr3Cl8N17O25 and a molecular weight of 2841.78 g/mol. Its IUPAC name is 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
• PubChem CID: 157198592
• Molecular Formula: C127H143BBr3Cl8N17O25
• Molecular Weight: 2841.78 g/mol
• Exact Mass: 2833.56
• IUPAC Name: 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
• SMILES: Brc1ccc(N2CCCCC2)cn1.CC(C)(C)OC(=O)N1C(=O)c2c(N)ccc(Cl)c2C1(C)C.CC(C)(C)OC(=O)N1C(=O)c2c([N+](=O)[O-])ccc(Cl)c2C1(C)C.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ccc(Cl)c4c3C(=O)N(C(=O)OC(C)(C)C)C4(C)C)nc2)CC1.CC1(C)NC(=O)c2c([N+](=O)[O-])ccc(Cl)c21.CC1(C)NC(=O)c2cccc(Cl)c21.CN1CCc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.COC(=O)c1cccc(Cl)c1Br.COC(=O)c1cccc(Cl)c1C#N.O=C(O)c1cccc(Cl)c1Br
• InChI: InChI=1S/C29H38ClN5O5.C15H17ClN2O5.C15H19ClN2O3.C14H21BN2O2.C10H13BrN2.C10H9ClN2O3.C10H10ClNO.C9H6ClNO2.C8H6BrClO2.C7H4BrClO2/c1-27(2,3)39-25(37)34-15-13-33(14-16-34)18-9-12-21(31-17-18)32-20-11-10-19(30)23-22(20)24(36)35(29(23,7)8)26(38)40-28(4,5)6;1-14(2,3)23-13(20)17-12(19)10-9(18(21)22)7-6-8(16)11(10)15(17,4)5;1-14(2,3)21-13(20)18-12(19)10-9(17)7-6-8(16)11(10)15(18,4)5;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;11-10-5-4-9(8-12-10)13-6-2-1-3-7-13;1-10(2)8-5(11)3-4-6(13(15)16)7(8)9(14)12-10;1-10(2)8-6(9(13)12-10)4-3-5-7(8)11;1-13-9(12)6-3-2-4-8(10)7(6)5-11;1-12-8(11)5-3-2-4-6(10)7(5)9;8-6-4(7(10)11)2-1-3-5(6)9/h9-12,17H,13-16H2,1-8H3,(H,31,32);6-7H,1-5H3;6-7H,17H2,1-5H3;6,8H,7,9H2,1-5H3;4-5,8H,1-3,6-7H2;3-4H,1-2H3,(H,12,14);3-5H,1-2H3,(H,12,13);2-4H,1H3;2-4H,1H3;1-3H,(H,10,11)
• InChIKey: AQNONSGMVRMRQB-UHFFFAOYSA-N
• XLogP: 30.02
• TPSA: 532.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 10
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2841.78
LogP ≤ 5	30.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?

The IUPAC name of 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine (CID 157198592) is 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine.

What is the SMILES notation for 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?

The canonical SMILES for 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine is Brc1ccc(N2CCCCC2)cn1.CC(C)(C)OC(=O)N1C(=O)c2c(N)ccc(Cl)c2C1(C)C.CC(C)(C)OC(=O)N1C(=O)c2c([N+](=O)[O-])ccc(Cl)c2C1(C)C.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ccc(Cl)c4c3C(=O)N(C(=O)OC(C)(C)C)C4(C)C)nc2)CC1.CC1(C)NC(=O)c2c([N+](=O)[O-])ccc(Cl)c21.CC1(C)NC(=O)c2cccc(Cl)c21.CN1CCc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.COC(=O)c1cccc(Cl)c1Br.COC(=O)c1cccc(Cl)c1C#N.O=C(O)c1cccc(Cl)c1Br.

What is the InChIKey of 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?

The InChIKey is AQNONSGMVRMRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O5.C15H17ClN2O5.C15H19ClN2O3.C14H21BN2O2.C10H13BrN2.C10H9ClN2O3.C10H10ClNO.C9H6ClNO2.C8H6BrClO2.C7H4BrClO2/c1-27(2,3)39-25(37)34-15-13-33(14-16-34)18-9-12-21(31-17-18)32-20-11-10-19(30)23-22(20)24(36)35(29(23,7)8)26(38)40-28(4,5)6;1-14(2,3)23-13(20)17-12(19)10-9(18(21)22)7-6-8(16)11(10)15(17,4)5;1-14(2,3)21-13(20)18-12(19)10-9(17)7-6-8(16)11(10)15(18,4)5;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;11-10-5-4-9(8-12-10)13-6-2-1-3-7-13;1-10(2)8-5(11)3-4-6(13(15)16)7(8)9(14)12-10;1-10(2)8-6(9(13)12-10)4-3-5-7(8)11;1-13-9(12)6-3-2-4-8(10)7(6)5-11;1-12-8(11)5-3-2-4-6(10)7(5)9;8-6-4(7(10)11)2-1-3-5(6)9/h9-12,17H,13-16H2,1-8H3,(H,31,32);6-7H,1-5H3;6-7H,17H2,1-5H3;6,8H,7,9H2,1-5H3;4-5,8H,1-3,6-7H2;3-4H,1-2H3,(H,12,14);3-5H,1-2H3,(H,12,13);2-4H,1H3;2-4H,1H3;1-3H,(H,10,11).

What are the key properties of 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine?

2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 2841.78 g/mol, XLogP of 30.02, 10 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-chlorobenzoic acid;2-bromo-5-piperidin-1-ylpyridine;tert-butyl 4-amino-7-chloro-1,1-dimethyl-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxoisoindole-2-carboxylate;tert-butyl 7-chloro-1,1-dimethyl-4-nitro-3-oxoisoindole-2-carboxylate;4-chloro-3,3-dimethyl-2H-isoindol-1-one;4-chloro-3,3-dimethyl-7-nitro-2H-isoindol-1-one;methyl 2-bromo-3-chlorobenzoate;methyl 3-chloro-2-cyanobenzoate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157198592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).