4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate

C72H82BBr3N8O11S2 — CID 158856564

About 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate

4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 158856564) has the molecular formula C72H82BBr3N8O11S2 and a molecular weight of 1550.15 g/mol. Its IUPAC name is 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 158856564
• Molecular Formula: C72H82BBr3N8O11S2
• Molecular Weight: 1550.15 g/mol
• Exact Mass: 1546.32
• IUPAC Name: 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate
• SMILES: BrC1=CCc2ccc(CN3CCOCC3)cc21.CCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(CN4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(CN4CCOCC4)ccc32)n1.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1
• InChI: InChI=1S/C25H32BN3O5S.C19H20BrN3O3S.C14H14BrNO2.C14H16BrNO/c1-6-32-22(30)20-16-35-23(27-20)29-15-19(26-33-24(2,3)25(4,5)34-26)18-13-17(7-8-21(18)29)14-28-9-11-31-12-10-28;1-2-26-18(24)16-12-27-19(21-16)23-11-15(20)14-9-13(3-4-17(14)23)10-22-5-7-25-8-6-22;15-13-4-3-10-1-2-11(9-12(10)13)14(17)16-5-7-18-8-6-16;15-14-4-3-12-2-1-11(9-13(12)14)10-16-5-7-17-8-6-16/h7-8,13,15-16H,6,9-12,14H2,1-5H3;3-4,9,11-12H,2,5-8,10H2,1H3;1-2,4,9H,3,5-8H2;1-2,4,9H,3,5-8,10H2
• InChIKey: JACYUYAXFQEINY-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 173.65 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.15
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate (CID 158856564) is 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate is BrC1=CCc2ccc(CN3CCOCC3)cc21.CCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(CN4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(CN4CCOCC4)ccc32)n1.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1.

What is the InChIKey of 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is JACYUYAXFQEINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BN3O5S.C19H20BrN3O3S.C14H14BrNO2.C14H16BrNO/c1-6-32-22(30)20-16-35-23(27-20)29-15-19(26-33-24(2,3)25(4,5)34-26)18-13-17(7-8-21(18)29)14-28-9-11-31-12-10-28;1-2-26-18(24)16-12-27-19(21-16)23-11-15(20)14-9-13(3-4-17(14)23)10-22-5-7-25-8-6-22;15-13-4-3-10-1-2-11(9-12(10)13)14(17)16-5-7-18-8-6-16;15-14-4-3-12-2-1-11(9-13(12)14)10-16-5-7-17-8-6-16/h7-8,13,15-16H,6,9-12,14H2,1-5H3;3-4,9,11-12H,2,5-8,10H2,1H3;1-2,4,9H,3,5-8H2;1-2,4,9H,3,5-8,10H2.

What are the key properties of 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate?

4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 1550.15 g/mol, XLogP of 12.52, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-bromo-1H-inden-5-yl)methyl]morpholine;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholin-4-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158856564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).