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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate

C68H69BBr3N7O14S2 — CID 161070059

IUPAC3-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-(4,4,5,5-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(C(=O)N4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(C(=O)N4CCOCC4)ccc32)n1.O=C(O)c1ccc2c(c1)C(Br)=CC2.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1
InChIInChI=1S/C25H30BN3O6S.C19H18BrN3O4S.C14H14BrNO2.C10H7BrO2/c1-6-33-22(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/h7-8,13-15H,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)
InChIKeyUENRQJXEQANFCF-UHFFFAOYSA-N
MW1522.99 g/mol
LogP11.66
Rot. Bonds11

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-(4,4,5,5-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 161070059) has the molecular formula C68H69BBr3N7O14S2 and a molecular weight of 1522.99 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name3-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID161070059
Molecular FormulaC68H69BBr3N7O14S2
Molecular Weight1522.99 g/mol
Exact Mass1519.20
IUPAC Name3-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-(4,4,5,5-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(C(=O)N4CCOCC4)ccc32)n1.CCOC(=O)c1csc(-n2cc(Br)c3cc(C(=O)N4CCOCC4)ccc32)n1.O=C(O)c1ccc2c(c1)C(Br)=CC2.O=C(c1ccc2c(c1)C(Br)=CC2)N1CCOCC1
InChIInChI=1S/C25H30BN3O6S.C19H18BrN3O4S.C14H14BrNO2.C10H7BrO2/c1-6-33-22(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/h7-8,13-15H,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)
InChIKeyUENRQJXEQANFCF-UHFFFAOYSA-N
XLogP11.66
TPSA232.62 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.99
LogP ≤ 511.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

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
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
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
CID 160375775
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
1-bromo-3H-isoindole-5-carboxylic acid;1-(1-bromo-3H-isoindol-5-yl)ethanone;2-[6-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 160891011
1-bromo-3H-indene-5-carboxylic acid;1-(1-bromo-3H-inden-5-yl)ethanone;2-[6-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 161941741

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-(4,4,5,5-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate (CID 161070059) 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-(4,4,5,5-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-(4,4,5,5-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-(4,4,5,5-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.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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is UENRQJXEQANFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BN3O6S.C19H18BrN3O4S.C14H14BrNO2.C10H7BrO2/c1-6-33-22(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/h7-8,13-15H,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-(4,4,5,5-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 1522.99 g/mol, XLogP of 11.66, 11 rotatable bonds, 1 hydrogen bond donors, and 19 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 161070059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).