4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine

C73H76BBrN6O6 — CID 159502605

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

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine (PubChem CID 159502605) has the molecular formula C73H76BBrN6O6 and a molecular weight of 1224.16 g/mol. Its IUPAC name is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine.

Molecular Properties

• Compound Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine
• PubChem CID: 159502605
• Molecular Formula: C73H76BBrN6O6
• Molecular Weight: 1224.16 g/mol
• Exact Mass: 1222.51
• IUPAC Name: 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine
• SMILES: Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)NCc1cccc(-c2ccnc3c2-c2ccccc2C3)c1.CC(C)(C)OC(=O)NCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.NCc1cccc(-c2ccnc3c2-c2ccccc2C3)c1
• InChI: InChI=1S/C24H24N2O2.C19H16N2.C18H28BNO4.C12H8BrN/c1-24(2,3)28-23(27)26-15-16-7-6-9-17(13-16)20-11-12-25-21-14-18-8-4-5-10-19(18)22(20)21;20-12-13-4-3-6-14(10-13)17-8-9-21-18-11-15-5-1-2-7-16(15)19(17)18;1-16(2,3)22-15(21)20-12-13-9-8-10-14(11-13)19-23-17(4,5)18(6,7)24-19;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11/h4-13H,14-15H2,1-3H3,(H,26,27);1-10H,11-12,20H2;8-11H,12H2,1-7H3,(H,20,21);1-6H,7H2
• InChIKey: LZOSPAUVOMVQHC-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 159.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.16
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine?

The IUPAC name of 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine (CID 159502605) is 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine.

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

The canonical SMILES for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine is Brc1ccnc2c1-c1ccccc1C2.CC(C)(C)OC(=O)NCc1cccc(-c2ccnc3c2-c2ccccc2C3)c1.CC(C)(C)OC(=O)NCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.NCc1cccc(-c2ccnc3c2-c2ccccc2C3)c1.

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

The InChIKey is LZOSPAUVOMVQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2.C19H16N2.C18H28BNO4.C12H8BrN/c1-24(2,3)28-23(27)26-15-16-7-6-9-17(13-16)20-11-12-25-21-14-18-8-4-5-10-19(18)22(20)21;20-12-13-4-3-6-14(10-13)17-8-9-21-18-11-15-5-1-2-7-16(15)19(17)18;1-16(2,3)22-15(21)20-12-13-9-8-10-14(11-13)19-23-17(4,5)18(6,7)24-19;13-10-5-6-14-11-7-8-3-1-2-4-9(8)12(10)11/h4-13H,14-15H2,1-3H3,(H,26,27);1-10H,11-12,20H2;8-11H,12H2,1-7H3,(H,20,21);1-6H,7H2.

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

4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine has a molecular weight of 1224.16 g/mol, XLogP of 15.55, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl N-[[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]methanamine is sourced from PubChem (CID 159502605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).