2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate

C26H22BrN3O4S — CID 54694804

IUPAC2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate
SMILESCC(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ncsc3n(C)c2=O)[nH]c2ccccc12
InChIInChI=1S/C26H22BrN3O4S/c1-14(31)34-11-10-18-17-8-3-4-9-19(17)29-22(18)20(15-6-5-7-16(27)12-15)21-24(32)23-26(35-13-28-23)30(2)25(21)33/h3-9,12-13,20,29,32H,10-11H2,1-2H3
InChIKeyLIPBMNWZBQVQBZ-UHFFFAOYSA-N
MW552.45 g/mol
LogP5.23
Rot. Bonds6

About 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate

2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate (PubChem CID 54694804) has the molecular formula C26H22BrN3O4S and a molecular weight of 552.45 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate
PubChem CID54694804
Molecular FormulaC26H22BrN3O4S
Molecular Weight552.45 g/mol
Exact Mass551.05
IUPAC Name2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate
SMILESCC(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ncsc3n(C)c2=O)[nH]c2ccccc12
InChIInChI=1S/C26H22BrN3O4S/c1-14(31)34-11-10-18-17-8-3-4-9-19(17)29-22(18)20(15-6-5-7-16(27)12-15)21-24(32)23-26(35-13-28-23)30(2)25(21)33/h3-9,12-13,20,29,32H,10-11H2,1-2H3
InChIKeyLIPBMNWZBQVQBZ-UHFFFAOYSA-N
XLogP5.23
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate with MolForge

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Related Compounds

3-[2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl]-1-methyl-1-phenylurea
CID 54694960
N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide
CID 54695104
2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate
CID 54680513
N-[2-[2-[(3-fluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]acetamide
CID 54695144
2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl 3,5-bis(trifluoromethyl)benzoate
CID 54694881
N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(3-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 54695174
2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
CID 54694778
N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 54695125
N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-phenylmethyl]-1H-indol-3-yl]ethyl]cyclohexanecarboxamide
CID 54695256
N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide
CID 54695331
N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide
CID 54695194
N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 54695202

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate?
The IUPAC name of 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate (CID 54694804) is 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate?
The canonical SMILES for 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate is CC(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ncsc3n(C)c2=O)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate?
The InChIKey is LIPBMNWZBQVQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O4S/c1-14(31)34-11-10-18-17-8-3-4-9-19(17)29-22(18)20(15-6-5-7-16(27)12-15)21-24(32)23-26(35-13-28-23)30(2)25(21)33/h3-9,12-13,20,29,32H,10-11H2,1-2H3.
What are the key properties of 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate?
2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate has a molecular weight of 552.45 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)-(7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl)methyl]-1H-indol-3-yl]ethyl acetate is sourced from PubChem (CID 54694804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).