7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine

C121H131BBr4Cl7N21O21 — CID 159025508

About 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine

7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine (PubChem CID 159025508) has the molecular formula C121H131BBr4Cl7N21O21 and a molecular weight of 2794.10 g/mol. Its IUPAC name is 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine
• PubChem CID: 159025508
• Molecular Formula: C121H131BBr4Cl7N21O21
• Molecular Weight: 2794.10 g/mol
• Exact Mass: 2785.45
• IUPAC Name: 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine
• SMILES: CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(Br)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(Br)c2C1=O.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ncccc21.CC(C)(C)OC(=O)n1cc(Br)c2ncccc21.CN1CCN(c2ccc(N)nc2)CC1.CN1CCN(c2ccc(Nc3ccc(Cl)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2)CC1.Nc1ccc(Cl)c2c1C(=O)NC2.O=C1NCc2c(Cl)ccc(Br)c21.O=C1NCc2c(Cl)ccc([N+](=O)[O-])c21.O=C1NCc2c(Cl)cccc21
• InChI: InChI=1S/C23H28ClN5O3.C18H25BN2O4.2C13H13BrClNO3.C12H13BrN2O2.C10H16N4.C8H5BrClNO.C8H5ClN2O3.C8H7ClN2O.C8H6ClNO/c1-23(2,3)32-22(31)29-14-16-17(24)6-7-18(20(16)21(29)30)26-19-8-5-15(13-25-19)28-11-9-27(4)10-12-28;1-16(2,3)23-15(22)21-11-12(14-13(21)9-8-10-20-14)19-24-17(4,5)18(6,7)25-19;2*1-13(2,3)19-12(18)16-6-7-9(15)5-4-8(14)10(7)11(16)17;1-12(2,3)17-11(16)15-7-8(13)10-9(15)5-4-6-14-10;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9;9-5-1-2-6(10)4-3-11-8(12)7(4)5;9-5-1-2-6(11(13)14)7-4(5)3-10-8(7)12;9-5-1-2-6(10)7-4(5)3-11-8(7)12;9-7-3-1-2-5-6(7)4-10-8(5)11/h5-8,13H,9-12,14H2,1-4H3,(H,25,26);8-11H,1-7H3;2*4-5H,6H2,1-3H3;4-7H,1-3H3;2-3,8H,4-7H2,1H3,(H2,11,12);1-2H,3H2,(H,11,12);1-2H,3H2,(H,10,12);1-2H,3,10H2,(H,11,12);1-3H,4H2,(H,10,11)
• InChIKey: JUFRSQACODLDKW-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 508.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 6
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2794.10
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The IUPAC name of 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine (CID 159025508) is 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine.

What is the SMILES notation for 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The canonical SMILES for 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine is CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(Br)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(Br)c2C1=O.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ncccc21.CC(C)(C)OC(=O)n1cc(Br)c2ncccc21.CN1CCN(c2ccc(N)nc2)CC1.CN1CCN(c2ccc(Nc3ccc(Cl)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2)CC1.Nc1ccc(Cl)c2c1C(=O)NC2.O=C1NCc2c(Cl)ccc(Br)c21.O=C1NCc2c(Cl)ccc([N+](=O)[O-])c21.O=C1NCc2c(Cl)cccc21.

What is the InChIKey of 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The InChIKey is JUFRSQACODLDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3.C18H25BN2O4.2C13H13BrClNO3.C12H13BrN2O2.C10H16N4.C8H5BrClNO.C8H5ClN2O3.C8H7ClN2O.C8H6ClNO/c1-23(2,3)32-22(31)29-14-16-17(24)6-7-18(20(16)21(29)30)26-19-8-5-15(13-25-19)28-11-9-27(4)10-12-28;1-16(2,3)23-15(22)21-11-12(14-13(21)9-8-10-20-14)19-24-17(4,5)18(6,7)25-19;2*1-13(2,3)19-12(18)16-6-7-9(15)5-4-8(14)10(7)11(16)17;1-12(2,3)17-11(16)15-7-8(13)10-9(15)5-4-6-14-10;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9;9-5-1-2-6(10)4-3-11-8(12)7(4)5;9-5-1-2-6(11(13)14)7-4(5)3-10-8(7)12;9-5-1-2-6(10)7-4(5)3-11-8(7)12;9-7-3-1-2-5-6(7)4-10-8(5)11/h5-8,13H,9-12,14H2,1-4H3,(H,25,26);8-11H,1-7H3;2*4-5H,6H2,1-3H3;4-7H,1-3H3;2-3,8H,4-7H2,1H3,(H2,11,12);1-2H,3H2,(H,11,12);1-2H,3H2,(H,10,12);1-2H,3,10H2,(H,11,12);1-3H,4H2,(H,10,11).

What are the key properties of 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine has a molecular weight of 2794.10 g/mol, XLogP of 25.81, 6 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-4-chloro-2,3-dihydroisoindol-1-one;7-bromo-4-chloro-2,3-dihydroisoindol-1-one;bis(tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 3-bromopyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 7-chloro-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-2,3-dihydroisoindol-1-one;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;5-(4-methylpiperazin-1-yl)pyridin-2-amine is sourced from PubChem (CID 159025508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).