(2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate

C26H23F3N2O5S — CID 10174830

IUPAC(2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate
SMILESCCOC(=O)COC(=O)c1c(C)[nH]c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc12
InChIInChI=1S/C26H23F3N2O5S/c1-4-34-22(32)13-36-25(33)23-15(3)30-20-10-9-18(11-19(20)23)35-12-21-14(2)31-24(37-21)16-5-7-17(8-6-16)26(27,28)29/h5-11,30H,4,12-13H2,1-3H3
InChIKeyFRDIQDGVUNNUII-UHFFFAOYSA-N
MW532.54 g/mol
LogP6.23
Rot. Bonds8

About (2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate

(2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate (PubChem CID 10174830) has the molecular formula C26H23F3N2O5S and a molecular weight of 532.54 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate
PubChem CID10174830
Molecular FormulaC26H23F3N2O5S
Molecular Weight532.54 g/mol
Exact Mass532.13
IUPAC Name(2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate
SMILESCCOC(=O)COC(=O)c1c(C)[nH]c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc12
InChIInChI=1S/C26H23F3N2O5S/c1-4-34-22(32)13-36-25(33)23-15(3)30-20-10-9-18(11-19(20)23)35-12-21-14(2)31-24(37-21)16-5-7-17(8-6-16)26(27,28)29/h5-11,30H,4,12-13H2,1-3H3
InChIKeyFRDIQDGVUNNUII-UHFFFAOYSA-N
XLogP6.23
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl 3-ethoxy-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
CID 157267984
(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one
CID 20720987
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68616602
2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-isoindol-1-yl]acetic acid
CID 58942901
7-hydroxy-3,4-dihydro-1H-quinolin-2-one;7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 159492470
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 10238968
3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one
CID 23549134
N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine
CID 162577797
(3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid
CID 162584446

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate (CID 10174830) is (2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate is CCOC(=O)COC(=O)c1c(C)[nH]c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc12.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate?
The InChIKey is FRDIQDGVUNNUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5S/c1-4-34-22(32)13-36-25(33)23-15(3)30-20-10-9-18(11-19(20)23)35-12-21-14(2)31-24(37-21)16-5-7-17(8-6-16)26(27,28)29/h5-11,30H,4,12-13H2,1-3H3.
What are the key properties of (2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate?
(2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate has a molecular weight of 532.54 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate is sourced from PubChem (CID 10174830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).