4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride

C80H93BBrClN12O6 — CID 161127937

About 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride (PubChem CID 161127937) has the molecular formula C80H93BBrClN12O6 and a molecular weight of 1444.87 g/mol. Its IUPAC name is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride.

Molecular Properties

• Compound Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride
• PubChem CID: 161127937
• Molecular Formula: C80H93BBrClN12O6
• Molecular Weight: 1444.87 g/mol
• Exact Mass: 1442.63
• IUPAC Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride
• SMILES: Brc1ccnc2c1-c1ccccc1C2.C.CC(C)(C)OC(=O)N1CCN(c2cncc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1.Cl.c1ccc2c(c1)Cc1nccc(-c3cncc(N4CCNCC4)c3)c1-2
• InChI: InChI=1S/C26H28N4O2.C21H20N4.C20H32BN3O4.C12H8BrN.CH4.ClH/c1-26(2,3)32-25(31)30-12-10-29(11-13-30)20-14-19(16-27-17-20)22-8-9-28-23-15-18-6-4-5-7-21(18)24(22)23;1-2-4-18-15(3-1)12-20-21(18)19(5-6-24-20)16-11-17(14-23-13-16)25-9-7-22-8-10-25;1-18(2,3)26-17(25)24-10-8-23(9-11-24)16-12-15(13-22-14-16)21-27-19(4,5)20(6,7)28-21;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;;/h4-9,14,16-17H,10-13,15H2,1-3H3;1-6,11,13-14,22H,7-10,12H2;12-14H,8-11H2,1-7H3;1-6H,7H2;1H4;1H
• InChIKey: YEWCVSRTXZGGCO-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 176.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.87
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride?

The IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride (CID 161127937) is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride.

What is the SMILES notation for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride?

The canonical SMILES for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride is Brc1ccnc2c1-c1ccccc1C2.C.CC(C)(C)OC(=O)N1CCN(c2cncc(-c3ccnc4c3-c3ccccc3C4)c2)CC1.CC(C)(C)OC(=O)N1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1.Cl.c1ccc2c(c1)Cc1nccc(-c3cncc(N4CCNCC4)c3)c1-2.

What is the InChIKey of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride?

The InChIKey is YEWCVSRTXZGGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.C21H20N4.C20H32BN3O4.C12H8BrN.CH4.ClH/c1-26(2,3)32-25(31)30-12-10-29(11-13-30)20-14-19(16-27-17-20)22-8-9-28-23-15-18-6-4-5-7-21(18)24(22)23;1-2-4-18-15(3-1)12-20-21(18)19(5-6-24-20)16-11-17(14-23-13-16)25-9-7-22-8-10-25;1-18(2,3)26-17(25)24-10-8-23(9-11-24)16-12-15(13-22-14-16)21-27-19(4,5)20(6,7)28-21;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11;;/h4-9,14,16-17H,10-13,15H2,1-3H3;1-6,11,13-14,22H,7-10,12H2;12-14H,8-11H2,1-7H3;1-6H,7H2;1H4;1H.

What are the key properties of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride?

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride has a molecular weight of 1444.87 g/mol, XLogP of 14.81, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[5-(9H-indeno[2,1-b]pyridin-4-yl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine-1-carboxylate;methane;4-(5-piperazin-1-yl-3-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride is sourced from PubChem (CID 161127937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).