4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide

C76H81BBrIN9O6- — CID 161141996

About 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide (PubChem CID 161141996) has the molecular formula C76H81BBrIN9O6- and a molecular weight of 1434.16 g/mol. Its IUPAC name is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide.

Molecular Properties

• Compound Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide
• PubChem CID: 161141996
• Molecular Formula: C76H81BBrIN9O6-
• Molecular Weight: 1434.16 g/mol
• Exact Mass: 1432.46
• IUPAC Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide
• SMILES: Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(B(O)O)c2)CC1.[I-].c1cc(-c2ccnc3c2-c2ccccc2C3)cc(N2CCNCC2)c1
• InChI: InChI=1S/C27H29N3O2.C22H21N3.C15H23BN2O4.C12H8BrN.HI/c1-27(2,3)32-26(31)30-15-13-29(14-16-30)21-9-6-8-19(17-21)23-11-12-28-24-18-20-7-4-5-10-22(20)25(23)24;1-2-7-19-17(4-1)15-21-22(19)20(8-9-24-21)16-5-3-6-18(14-16)25-12-10-23-11-13-25;1-15(2,3)22-14(19)18-9-7-17(8-10-18)13-6-4-5-12(11-13)16(20)21;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;/h4-12,17H,13-16,18H2,1-3H3;1-9,14,23H,10-13,15H2;4-6,11,20-21H,7-10H2,1-3H3;1-6H,7H2;1H/p-1
• InChIKey: IVGQHCNIEKXSIJ-UHFFFAOYSA-M
• XLogP: 9.95
• TPSA: 159.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.16
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide?

The IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide (CID 161141996) is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide.

What is the SMILES notation for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide?

The canonical SMILES for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide is Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(B(O)O)c2)CC1.[I-].c1cc(-c2ccnc3c2-c2ccccc2C3)cc(N2CCNCC2)c1.

What is the InChIKey of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide?

The InChIKey is IVGQHCNIEKXSIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N3O2.C22H21N3.C15H23BN2O4.C12H8BrN.HI/c1-27(2,3)32-26(31)30-15-13-29(14-16-30)21-9-6-8-19(17-21)23-11-12-28-24-18-20-7-4-5-10-22(20)25(23)24;1-2-7-19-17(4-1)15-21-22(19)20(8-9-24-21)16-5-3-6-18(14-16)25-12-10-23-11-13-25;1-15(2,3)22-14(19)18-9-7-17(8-10-18)13-6-4-5-12(11-13)16(20)21;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;/h4-12,17H,13-16,18H2,1-3H3;1-9,14,23H,10-13,15H2;4-6,11,20-21H,7-10H2,1-3H3;1-6H,7H2;1H/p-1.

What are the key properties of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide?

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide has a molecular weight of 1434.16 g/mol, XLogP of 9.95, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]piperazine-1-carboxylate;[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid;4-(3-piperazin-1-ylphenyl)-9H-indeno[2,1-b]pyridine;iodide is sourced from PubChem (CID 161141996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).