tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine

C97H129BCl2N18O14 — CID 157295190

About tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine

tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 157295190) has the molecular formula C97H129BCl2N18O14 and a molecular weight of 1852.93 g/mol. Its IUPAC name is tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 157295190
• Molecular Formula: C97H129BCl2N18O14
• Molecular Weight: 1852.93 g/mol
• Exact Mass: 1850.94
• IUPAC Name: tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine
• SMILES: CB(O)n1cc(C2CCCN(C(=O)OC(C)(C)C)C2)c2cccnc21.CC(=O)n1cc(C2CCCN(C(=O)OC(C)(C)C)C2)c2ccc(Cl)nc21.CC(C)(C)OC(=O)N1CCCC(c2c[nH]c3ncccc23)C1.CC(C)(C)OC(=O)N1CCCC(c2cnc3n(O)cccc2-3)C1.COC(=O)Cl.On1cccc2c(C3CCCNC3)cnc1-2.c1cnc2[nH]cc(C3CCCNC3)c2c1
• InChI: InChI=1S/C19H24ClN3O3.C18H26BN3O3.C17H23N3O3.C17H23N3O2.C12H15N3O.C12H15N3.C2H3ClO2/c1-12(24)23-11-15(14-7-8-16(20)21-17(14)23)13-6-5-9-22(10-13)18(25)26-19(2,3)4;1-18(2,3)25-17(23)21-10-6-7-13(11-21)15-12-22(19(4)24)16-14(15)8-5-9-20-16;1-17(2,3)23-16(21)19-8-4-6-12(11-19)14-10-18-15-13(14)7-5-9-20(15)22;1-17(2,3)22-16(21)20-9-5-6-12(11-20)14-10-19-15-13(14)7-4-8-18-15;16-15-6-2-4-10-11(8-14-12(10)15)9-3-1-5-13-7-9;1-3-9(7-13-5-1)11-8-15-12-10(11)4-2-6-14-12;1-5-2(3)4/h7-8,11,13H,5-6,9-10H2,1-4H3;5,8-9,12-13,24H,6-7,10-11H2,1-4H3;5,7,9-10,12,22H,4,6,8,11H2,1-3H3;4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,18,19);2,4,6,8-9,13,16H,1,3,5,7H2;2,4,6,8-9,13H,1,3,5,7H2,(H,14,15);1H3
• InChIKey: XUGWCTHKEBHIMY-UHFFFAOYSA-N
• XLogP: 19.30
• TPSA: 374.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 7
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1852.93
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 157295190) is tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine is CB(O)n1cc(C2CCCN(C(=O)OC(C)(C)C)C2)c2cccnc21.CC(=O)n1cc(C2CCCN(C(=O)OC(C)(C)C)C2)c2ccc(Cl)nc21.CC(C)(C)OC(=O)N1CCCC(c2c[nH]c3ncccc23)C1.CC(C)(C)OC(=O)N1CCCC(c2cnc3n(O)cccc2-3)C1.COC(=O)Cl.On1cccc2c(C3CCCNC3)cnc1-2.c1cnc2[nH]cc(C3CCCNC3)c2c1.

What is the InChIKey of tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is XUGWCTHKEBHIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3.C18H26BN3O3.C17H23N3O3.C17H23N3O2.C12H15N3O.C12H15N3.C2H3ClO2/c1-12(24)23-11-15(14-7-8-16(20)21-17(14)23)13-6-5-9-22(10-13)18(25)26-19(2,3)4;1-18(2,3)25-17(23)21-10-6-7-13(11-21)15-12-22(19(4)24)16-14(15)8-5-9-20-16;1-17(2,3)23-16(21)19-8-4-6-12(11-19)14-10-18-15-13(14)7-5-9-20(15)22;1-17(2,3)22-16(21)20-9-5-6-12(11-20)14-10-19-15-13(14)7-4-8-18-15;16-15-6-2-4-10-11(8-14-12(10)15)9-3-1-5-13-7-9;1-3-9(7-13-5-1)11-8-15-12-10(11)4-2-6-14-12;1-5-2(3)4/h7-8,11,13H,5-6,9-10H2,1-4H3;5,8-9,12-13,24H,6-7,10-11H2,1-4H3;5,7,9-10,12,22H,4,6,8,11H2,1-3H3;4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,18,19);2,4,6,8-9,13,16H,1,3,5,7H2;2,4,6,8-9,13H,1,3,5,7H2,(H,14,15);1H3.

What are the key properties of tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine?

tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1852.93 g/mol, XLogP of 19.30, 7 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(1-acetyl-6-chloropyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate;7-hydroxy-3-piperidin-3-ylpyrrolo[2,3-b]pyridine;methyl carbonochloridate;methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]borinic acid;3-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157295190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).