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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one

C133H165B2BrClN25O19 — CID 162220534

About 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one

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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one (PubChem CID 162220534) has the molecular formula C133H165B2BrClN25O19 and a molecular weight of 2554.92 g/mol. Its IUPAC name is 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 162220534
• Molecular Formula: C133H165B2BrClN25O19
• Molecular Weight: 2554.92 g/mol
• Exact Mass: 2552.18
• IUPAC Name: 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one
• SMILES: C.C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ncccc21.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ncccc21.CC(C)(C)OC(=O)n1cc(Br)c2ncccc21.CN1CCN(c2ccc(Nc3ccc(-c4c[nH]c5cccnc45)c4c3C(=O)NC4)nc2)CC1.CN1CCN(c2ccc(Nc3ccc(-c4cn(C(=O)OC(C)(C)C)c5cccnc45)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2)CC1.CN1CCN(c2ccc(Nc3ccc(Cl)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2)CC1
• InChI: InChI=1S/C35H41N7O5.C25H25N7O.C23H28ClN5O3.2C18H25BN2O4.C12H13BrN2O2.2CH4/c1-34(2,3)46-32(44)41-21-25(30-27(41)9-8-14-36-30)23-11-12-26(29-24(23)20-42(31(29)43)33(45)47-35(4,5)6)38-28-13-10-22(19-37-28)40-17-15-39(7)16-18-40;1-31-9-11-32(12-10-31)16-4-7-22(28-13-16)30-20-6-5-17(18-14-29-25(33)23(18)20)19-15-27-21-3-2-8-26-24(19)21;1-23(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;2*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;1-12(2,3)17-11(16)15-7-8(13)10-9(15)5-4-6-14-10;;/h8-14,19,21H,15-18,20H2,1-7H3,(H,37,38);2-8,13,15,27H,9-12,14H2,1H3,(H,28,30)(H,29,33);5-8,13H,9-12,14H2,1-4H3,(H,25,26);2*8-11H,1-7H3;4-7H,1-3H3;2*1H4
• InChIKey: ZUBDTROBOXIFKN-UHFFFAOYSA-N
• XLogP: 24.84
• TPSA: 458.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 13
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2554.92
LogP ≤ 5	24.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one (CID 162220534) is 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one is C.C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ncccc21.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ncccc21.CC(C)(C)OC(=O)n1cc(Br)c2ncccc21.CN1CCN(c2ccc(Nc3ccc(-c4c[nH]c5cccnc45)c4c3C(=O)NC4)nc2)CC1.CN1CCN(c2ccc(Nc3ccc(-c4cn(C(=O)OC(C)(C)C)c5cccnc45)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2)CC1.CN1CCN(c2ccc(Nc3ccc(Cl)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2)CC1.

What is the InChIKey of 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is ZUBDTROBOXIFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O5.C25H25N7O.C23H28ClN5O3.2C18H25BN2O4.C12H13BrN2O2.2CH4/c1-34(2,3)46-32(44)41-21-25(30-27(41)9-8-14-36-30)23-11-12-26(29-24(23)20-42(31(29)43)33(45)47-35(4,5)6)38-28-13-10-22(19-37-28)40-17-15-39(7)16-18-40;1-31-9-11-32(12-10-31)16-4-7-22(28-13-16)30-20-6-5-17(18-14-29-25(33)23(18)20)19-15-27-21-3-2-8-26-24(19)21;1-23(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;2*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;1-12(2,3)17-11(16)15-7-8(13)10-9(15)5-4-6-14-10;;/h8-14,19,21H,15-18,20H2,1-7H3,(H,37,38);2-8,13,15,27H,9-12,14H2,1H3,(H,28,30)(H,29,33);5-8,13H,9-12,14H2,1-4H3,(H,25,26);2*8-11H,1-7H3;4-7H,1-3H3;2*1H4.

What are the key properties of 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 2554.92 g/mol, XLogP of 24.84, 13 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;bis(tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate);methane;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 162220534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).