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

C94H95BBr3N11O20S4 — CID 159301615

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

3-bromo-1H-indene-5-carboxylic acid;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 159301615) has the molecular formula C94H95BBr3N11O20S4 and a molecular weight of 2077.64 g/mol. Its IUPAC name is 3-bromo-1H-indene-5-carboxylic acid;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 3-bromo-1H-indene-5-carboxylic acid;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 159301615
• Molecular Formula: C94H95BBr3N11O20S4
• Molecular Weight: 2077.64 g/mol
• Exact Mass: 2073.33
• IUPAC Name: 3-bromo-1H-indene-5-carboxylic acid;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C(=O)N4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(C(=O)N4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(C(=O)N4CCOCC4)ccc32)n1.O=C(O)c1ccc2c(c1)C(Br)=CC2.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1
• InChI: InChI=1S/C26H26N4O6S2.C25H30BN3O6S.C19H18BrN3O4S.C14H14BrNO2.C10H7BrO2/c1-2-36-25(32)22-16-37-26(28-22)30-15-19(13-17-3-6-20(7-4-17)38(27,33)34)21-14-18(5-8-23(21)30)24(31)29-9-11-35-12-10-29;1-6-33-22(31)19-15-36-23(27-19)29-14-18(26-34-24(2,3)25(4,5)35-26)17-13-16(7-8-20(17)29)21(30)28-9-11-32-12-10-28;1-2-27-18(25)15-11-28-19(21-15)23-10-14(20)13-9-12(3-4-16(13)23)17(24)22-5-7-26-8-6-22;15-13-4-3-10-1-2-11(9-12(10)13)14(17)16-5-7-18-8-6-16;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9/h3-8,14-16H,2,9-13H2,1H3,(H2,27,33,34);7-8,13-15H,6,9-12H2,1-5H3;3-4,9-11H,2,5-8H2,1H3;1-2,4,9H,3,5-8H2;1-2,4-5H,3H2,(H,12,13)
• InChIKey: LBKGHZSXOQRCFN-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 366.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2077.64
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-bromo-1H-indene-5-carboxylic acid;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate (CID 159301615) is 3-bromo-1H-indene-5-carboxylic acid;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-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 3-bromo-1H-indene-5-carboxylic acid;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for 3-bromo-1H-indene-5-carboxylic acid;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C(=O)N4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(C(=O)N4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(C(=O)N4CCOCC4)ccc32)n1.O=C(O)c1ccc2c(c1)C(Br)=CC2.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1.

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

The InChIKey is LBKGHZSXOQRCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S2.C25H30BN3O6S.C19H18BrN3O4S.C14H14BrNO2.C10H7BrO2/c1-2-36-25(32)22-16-37-26(28-22)30-15-19(13-17-3-6-20(7-4-17)38(27,33)34)21-14-18(5-8-23(21)30)24(31)29-9-11-35-12-10-29;1-6-33-22(31)19-15-36-23(27-19)29-14-18(26-34-24(2,3)25(4,5)35-26)17-13-16(7-8-20(17)29)21(30)28-9-11-32-12-10-28;1-2-27-18(25)15-11-28-19(21-15)23-10-14(20)13-9-12(3-4-16(13)23)17(24)22-5-7-26-8-6-22;15-13-4-3-10-1-2-11(9-12(10)13)14(17)16-5-7-18-8-6-16;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9/h3-8,14-16H,2,9-13H2,1H3,(H2,27,33,34);7-8,13-15H,6,9-12H2,1-5H3;3-4,9-11H,2,5-8H2,1H3;1-2,4,9H,3,5-8H2;1-2,4-5H,3H2,(H,12,13).

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

3-bromo-1H-indene-5-carboxylic acid;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-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 2077.64 g/mol, XLogP of 14.64, 18 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1H-indene-5-carboxylic acid;(3-bromo-1H-inden-5-yl)-morpholin-4-ylmethanone;ethyl 2-[3-bromo-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-(morpholine-4-carbonyl)-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 159301615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).