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

C43H36Br2N6O9S2 — CID 160891011

IUPAC1-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
SMILESCC(=O)c1ccc2c(c1)CN=C2Br.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(=O)N4CCOCC4)ccc23)cc1.O=C(O)c1ccc2c(c1)CN=C2Br
InChIInChI=1S/C24H22N4O6S2.C10H8BrNO.C9H6BrNO2/c25-36(32,33)18-4-1-15(2-5-18)11-17-13-28(24-26-20(14-35-24)23(30)31)21-12-16(3-6-19(17)21)22(29)27-7-9-34-10-8-27;1-6(13)7-2-3-9-8(4-7)5-12-10(9)11;10-8-7-2-1-5(9(12)13)3-6(7)4-11-8/h1-6,12-14H,7-11H2,(H,30,31)(H2,25,32,33);2-4H,5H2,1H3;1-3H,4H2,(H,12,13)
InChIKeySOGPTUSCQJWPCK-UHFFFAOYSA-N
MW1004.74 g/mol
LogP7.08
Rot. Bonds8

About 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

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 (PubChem CID 160891011) has the molecular formula C43H36Br2N6O9S2 and a molecular weight of 1004.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID160891011
Molecular FormulaC43H36Br2N6O9S2
Molecular Weight1004.74 g/mol
Exact Mass1002.04
IUPAC Name1-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
SMILESCC(=O)c1ccc2c(c1)CN=C2Br.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(=O)N4CCOCC4)ccc23)cc1.O=C(O)c1ccc2c(c1)CN=C2Br
InChIInChI=1S/C24H22N4O6S2.C10H8BrNO.C9H6BrNO2/c25-36(32,33)18-4-1-15(2-5-18)11-17-13-28(24-26-20(14-35-24)23(30)31)21-12-16(3-6-19(17)21)22(29)27-7-9-34-10-8-27;1-6(13)7-2-3-9-8(4-7)5-12-10(9)11;10-8-7-2-1-5(9(12)13)3-6(7)4-11-8/h1-6,12-14H,7-11H2,(H,30,31)(H2,25,32,33);2-4H,5H2,1H3;1-3H,4H2,(H,12,13)
InChIKeySOGPTUSCQJWPCK-UHFFFAOYSA-N
XLogP7.08
TPSA223.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.74
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

2-(6-(morpholine-4-carbonyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid, NH3
CID 121457738
2-(5-(morpholine-4-carbonyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121457843
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
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
Ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 161259870
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
2-[6-(Piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 157151816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc2c(c1)CN=C2Br.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(=O)N4CCOCC4)ccc23)cc1.O=C(O)c1ccc2c(c1)CN=C2Br.
What is the InChIKey of 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?
The InChIKey is SOGPTUSCQJWPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S2.C10H8BrNO.C9H6BrNO2/c25-36(32,33)18-4-1-15(2-5-18)11-17-13-28(24-26-20(14-35-24)23(30)31)21-12-16(3-6-19(17)21)22(29)27-7-9-34-10-8-27;1-6(13)7-2-3-9-8(4-7)5-12-10(9)11;10-8-7-2-1-5(9(12)13)3-6(7)4-11-8/h1-6,12-14H,7-11H2,(H,30,31)(H2,25,32,33);2-4H,5H2,1H3;1-3H,4H2,(H,12,13).
What are the key properties of 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?
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 has a molecular weight of 1004.74 g/mol, XLogP of 7.08, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160891011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).