4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine

C79H91BBrN9O6 — CID 162025705

About 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine (PubChem CID 162025705) has the molecular formula C79H91BBrN9O6 and a molecular weight of 1353.37 g/mol. Its IUPAC name is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine
• PubChem CID: 162025705
• Molecular Formula: C79H91BBrN9O6
• Molecular Weight: 1353.37 g/mol
• Exact Mass: 1351.64
• IUPAC Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine
• SMILES: Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)NCCCNc1cccc(-c2ccnc3c2-c2ccccc2C3)c1.CC(C)(C)OC(=O)NCCCNc1cccc(B2OC(C)(C)C(C)(C)O2)c1.NCCCNc1cccc(-c2ccnc3c2-c2ccccc2C3)c1
• InChI: InChI=1S/C26H29N3O2.C21H21N3.C20H33BN2O4.C12H8BrN/c1-26(2,3)31-25(30)29-14-7-13-27-20-10-6-9-18(16-20)22-12-15-28-23-17-19-8-4-5-11-21(19)24(22)23;22-10-4-11-23-17-7-3-6-15(13-17)19-9-12-24-20-14-16-5-1-2-8-18(16)21(19)20;1-18(2,3)25-17(24)23-13-9-12-22-16-11-8-10-15(14-16)21-26-19(4,5)20(6,7)27-21;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11/h4-6,8-12,15-16,27H,7,13-14,17H2,1-3H3,(H,29,30);1-3,5-9,12-13,23H,4,10-11,14,22H2;8,10-11,14,22H,9,12-13H2,1-7H3,(H,23,24);1-6H,7H2
• InChIKey: YVIMEMDQWRZVIY-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 195.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1353.37
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine?

The IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine (CID 162025705) is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine.

What is the SMILES notation for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine?

The canonical SMILES for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine is Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)NCCCNc1cccc(-c2ccnc3c2-c2ccccc2C3)c1.CC(C)(C)OC(=O)NCCCNc1cccc(B2OC(C)(C)C(C)(C)O2)c1.NCCCNc1cccc(-c2ccnc3c2-c2ccccc2C3)c1.

What is the InChIKey of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine?

The InChIKey is YVIMEMDQWRZVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2.C21H21N3.C20H33BN2O4.C12H8BrN/c1-26(2,3)31-25(30)29-14-7-13-27-20-10-6-9-18(16-20)22-12-15-28-23-17-19-8-4-5-11-21(19)24(22)23;22-10-4-11-23-17-7-3-6-15(13-17)19-9-12-24-20-14-16-5-1-2-8-18(16)21(19)20;1-18(2,3)25-17(24)23-13-9-12-22-16-11-8-10-15(14-16)21-26-19(4,5)20(6,7)27-21;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11/h4-6,8-12,15-16,27H,7,13-14,17H2,1-3H3,(H,29,30);1-3,5-9,12-13,23H,4,10-11,14,22H2;8,10-11,14,22H,9,12-13H2,1-7H3,(H,23,24);1-6H,7H2.

What are the key properties of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine?

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine has a molecular weight of 1353.37 g/mol, XLogP of 16.45, 17 rotatable bonds, 6 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 N-[3-[3-(9H-indeno[2,1-b]pyridin-4-yl)anilino]propyl]carbamate;tert-butyl N-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propyl]carbamate;N'-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 162025705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).