bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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

C98H106BBr3N12O18S4 — CID 160597168

IUPACbis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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
SMILESCCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(CN4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(C(=O)N4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(CN4CCOCC4)ccc32)n1.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1
InChIInChI=1S/C26H28N4O5S2.C25H32BN3O5S.C19H18BrN3O4S.2C14H14BrNO2/c1-2-35-25(31)23-17-36-26(28-23)30-16-20(13-18-3-6-21(7-4-18)37(27,32)33)22-14-19(5-8-24(22)30)15-29-9-11-34-12-10-29;1-6-32-22(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;1-2-27-18(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;2*15-13-4-3-10-1-2-11(9-12(10)13)14(17)16-5-7-18-8-6-16/h3-8,14,16-17H,2,9-13,15H2,1H3,(H2,27,32,33);7-8,13,15-16H,6,9-12,14H2,1-5H3;3-4,9-11H,2,5-8H2,1H3;2*1-2,4,9H,3,5-8H2
InChIKeyRDTZTGNSRDCMIW-UHFFFAOYSA-N
MW2118.78 g/mol
LogP15.13
Rot. Bonds20

About bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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

bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 160597168) has the molecular formula C98H106BBr3N12O18S4 and a molecular weight of 2118.78 g/mol. Its IUPAC name is bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 Namebis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 CID160597168
Molecular FormulaC98H106BBr3N12O18S4
Molecular Weight2118.78 g/mol
Exact Mass2114.43
IUPAC Namebis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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
SMILESCCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(CN4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(C(=O)N4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(CN4CCOCC4)ccc32)n1.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1
InChIInChI=1S/C26H28N4O5S2.C25H32BN3O5S.C19H18BrN3O4S.2C14H14BrNO2/c1-2-35-25(31)23-17-36-26(28-23)30-16-20(13-18-3-6-21(7-4-18)37(27,32)33)22-14-19(5-8-24(22)30)15-29-9-11-34-12-10-29;1-6-32-22(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;1-2-27-18(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;2*15-13-4-3-10-1-2-11(9-12(10)13)14(17)16-5-7-18-8-6-16/h3-8,14,16-17H,2,9-13,15H2,1H3,(H2,27,32,33);7-8,13,15-16H,6,9-12,14H2,1-5H3;3-4,9-11H,2,5-8H2,1H3;2*1-2,4,9H,3,5-8H2
InChIKeyRDTZTGNSRDCMIW-UHFFFAOYSA-N
XLogP15.13
TPSA324.54 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.78
LogP ≤ 515.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 with MolForge

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Related Compounds

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CID 157971816
3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 158069576
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
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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
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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-sulfamoylphenyl)methyl]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
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Frequently Asked Questions

What is the IUPAC name of bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 160597168) is bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 CCOC(=O)c1csc(-n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(CN4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(C(=O)N4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(CN4CCOCC4)ccc32)n1.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1.
What is the InChIKey of bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 RDTZTGNSRDCMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S2.C25H32BN3O5S.C19H18BrN3O4S.2C14H14BrNO2/c1-2-35-25(31)23-17-36-26(28-23)30-16-20(13-18-3-6-21(7-4-18)37(27,32)33)22-14-19(5-8-24(22)30)15-29-9-11-34-12-10-29;1-6-32-22(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;1-2-27-18(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;2*15-13-4-3-10-1-2-11(9-12(10)13)14(17)16-5-7-18-8-6-16/h3-8,14,16-17H,2,9-13,15H2,1H3,(H2,27,32,33);7-8,13,15-16H,6,9-12,14H2,1-5H3;3-4,9-11H,2,5-8H2,1H3;2*1-2,4,9H,3,5-8H2.
What are the key properties of bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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?
bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 2118.78 g/mol, XLogP of 15.13, 20 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis((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-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]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 160597168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).