2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid

C46H40BrF3N4O6S2 — CID 87958220

IUPAC2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.Cc1nc(-c2ccc(Br)cc2)sc1COc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C25H23F3N2O3S.C21H17BrN2O3S/c1-2-3-4-20-22(34-24(29-20)16-5-7-18(8-6-16)25(26,27)28)15-33-19-9-10-21-17(13-19)11-12-30(21)14-23(31)32;1-12-19(28-21(24-12)13-2-4-15(22)5-3-13)11-27-16-6-7-18-17(9-16)14(10-23-18)8-20(25)26/h5-13H,2-4,14-15H2,1H3,(H,31,32);2-7,9-10,23H,8,11H2,1H3,(H,25,26)
InChIKeyJWOTZQXWWGAWMZ-UHFFFAOYSA-N
MW945.88 g/mol
LogP12.36
Rot. Bonds15

About 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid

2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 87958220) has the molecular formula C46H40BrF3N4O6S2 and a molecular weight of 945.88 g/mol. Its IUPAC name is 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
PubChem CID87958220
Molecular FormulaC46H40BrF3N4O6S2
Molecular Weight945.88 g/mol
Exact Mass944.15
IUPAC Name2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.Cc1nc(-c2ccc(Br)cc2)sc1COc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C25H23F3N2O3S.C21H17BrN2O3S/c1-2-3-4-20-22(34-24(29-20)16-5-7-18(8-6-16)25(26,27)28)15-33-19-9-10-21-17(13-19)11-12-30(21)14-23(31)32;1-12-19(28-21(24-12)13-2-4-15(22)5-3-13)11-27-16-6-7-18-17(9-16)14(10-23-18)8-20(25)26/h5-13H,2-4,14-15H2,1H3,(H,31,32);2-7,9-10,23H,8,11H2,1H3,(H,25,26)
InChIKeyJWOTZQXWWGAWMZ-UHFFFAOYSA-N
XLogP12.36
TPSA139.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.88
LogP ≤ 512.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (CID 87958220) is 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.Cc1nc(-c2ccc(Br)cc2)sc1COc1ccc2[nH]cc(CC(=O)O)c2c1.
What is the InChIKey of 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The InChIKey is JWOTZQXWWGAWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S.C21H17BrN2O3S/c1-2-3-4-20-22(34-24(29-20)16-5-7-18(8-6-16)25(26,27)28)15-33-19-9-10-21-17(13-19)11-12-30(21)14-23(31)32;1-12-19(28-21(24-12)13-2-4-15(22)5-3-13)11-27-16-6-7-18-17(9-16)14(10-23-18)8-20(25)26/h5-13H,2-4,14-15H2,1H3,(H,31,32);2-7,9-10,23H,8,11H2,1H3,(H,25,26).
What are the key properties of 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 945.88 g/mol, XLogP of 12.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-1H-indol-3-yl]acetic acid;2-[5-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 87958220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).