4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid

C18H18BrN3O4S — CID 57410062

IUPAC4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIInChI=1S/C18H18BrN3O4S/c19-12-2-1-3-14-11(12)4-5-22(14)15(23)10-13-16(17(24)25)27-18(20-13)21-6-8-26-9-7-21/h1-3H,4-10H2,(H,24,25)
InChIKeyUNRKTJKQLXZCJK-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.57
Rot. Bonds4

About 4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid

4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 57410062) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
PubChem CID57410062
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21
InChIInChI=1S/C18H18BrN3O4S/c19-12-2-1-3-14-11(12)4-5-22(14)15(23)10-13-16(17(24)25)27-18(20-13)21-6-8-26-9-7-21/h1-3H,4-10H2,(H,24,25)
InChIKeyUNRKTJKQLXZCJK-UHFFFAOYSA-N
XLogP2.57
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 57411250
4-[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 57411252
4-[2-(4-Bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
CID 57411254
4-[2-(4-Chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 57411369
4-[2-(5-Bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 57411485
4-[2-(5-Bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
CID 57411486
4-[2-(5-Fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 57411488
4-[2-(5-Fluoro-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 57411715
4-[2-(4-Chloro-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 57411716
4-[2-(4-Bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
CID 76325446
4-[2-(4-Bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 76332666
4-[2-(4,5-Difluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 57411371

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid (CID 57410062) is 4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Br)cccc21.
What is the InChIKey of 4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UNRKTJKQLXZCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c19-12-2-1-3-14-11(12)4-5-22(14)15(23)10-13-16(17(24)25)27-18(20-13)21-6-8-26-9-7-21/h1-3H,4-10H2,(H,24,25).
What are the key properties of 4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid?
4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 452.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 57410062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).