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

C26H25F3N4O3S — CID 67231563

IUPACmethyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
SMILESCOC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)c1nc(N(C)C)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O3S/c1-32(2)25-31-22(23(37-25)16-7-6-8-18(13-16)26(27,28)29)24(35)33(15-21(34)36-3)12-11-17-14-30-20-10-5-4-9-19(17)20/h4-10,13-14,30H,11-12,15H2,1-3H3
InChIKeyPEVYHXYIRQNDHT-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.23
Rot. Bonds8

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

methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate (PubChem CID 67231563) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
PubChem CID67231563
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC Namemethyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
SMILESCOC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)c1nc(N(C)C)sc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O3S/c1-32(2)25-31-22(23(37-25)16-7-6-8-18(13-16)26(27,28)29)24(35)33(15-21(34)36-3)12-11-17-14-30-20-10-5-4-9-19(17)20/h4-10,13-14,30H,11-12,15H2,1-3H3
InChIKeyPEVYHXYIRQNDHT-UHFFFAOYSA-N
XLogP5.23
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate (CID 67231563) is methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate is COC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)c1nc(N(C)C)sc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
The InChIKey is PEVYHXYIRQNDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-32(2)25-31-22(23(37-25)16-7-6-8-18(13-16)26(27,28)29)24(35)33(15-21(34)36-3)12-11-17-14-30-20-10-5-4-9-19(17)20/h4-10,13-14,30H,11-12,15H2,1-3H3.
What are the key properties of methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate has a molecular weight of 530.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate is sourced from PubChem (CID 67231563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).