methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate

C24H21F2N3O3S — CID 67231681

IUPACmethyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
SMILESCOC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)c1nc(C)sc1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H21F2N3O3S/c1-14-28-22(23(33-14)15-7-8-18(25)19(26)11-15)24(31)29(13-21(30)32-2)10-9-16-12-27-20-6-4-3-5-17(16)20/h3-8,11-12,27H,9-10,13H2,1-2H3
InChIKeyVINUKPKCKYLUNU-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.74
Rot. Bonds7

About methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate

methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate (PubChem CID 67231681) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
PubChem CID67231681
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Namemethyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
SMILESCOC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)c1nc(C)sc1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H21F2N3O3S/c1-14-28-22(23(33-14)15-7-8-18(25)19(26)11-15)24(31)29(13-21(30)32-2)10-9-16-12-27-20-6-4-3-5-17(16)20/h3-8,11-12,27H,9-10,13H2,1-2H3
InChIKeyVINUKPKCKYLUNU-UHFFFAOYSA-N
XLogP4.74
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
The IUPAC name of methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate (CID 67231681) is methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate is COC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)c1nc(C)sc1-c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
The InChIKey is VINUKPKCKYLUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-14-28-22(23(33-14)15-7-8-18(25)19(26)11-15)24(31)29(13-21(30)32-2)10-9-16-12-27-20-6-4-3-5-17(16)20/h3-8,11-12,27H,9-10,13H2,1-2H3.
What are the key properties of methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate has a molecular weight of 469.51 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate is sourced from PubChem (CID 67231681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).