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

C44H36BrF3N4O7S — CID 87958485

IUPAC2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid
SMILESCc1nc(-c2ccc(Br)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc2c(ccn2C(C)C(=O)O)c1
InChIInChI=1S/C23H19F3N2O4.C21H17BrN2O3S/c1-13-20(32-21(27-13)15-3-5-17(6-4-15)23(24,25)26)12-31-18-7-8-19-16(11-18)9-10-28(19)14(2)22(29)30;1-13-19(28-21(23-13)14-2-4-16(22)5-3-14)12-27-17-6-7-18-15(10-17)8-9-24(18)11-20(25)26/h3-11,14H,12H2,1-2H3,(H,29,30);2-10H,11-12H2,1H3,(H,25,26)
InChIKeyNNVVRLJBKCLMBZ-UHFFFAOYSA-N
MW901.76 g/mol
LogP11.35
Rot. Bonds12

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

2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid (PubChem CID 87958485) has the molecular formula C44H36BrF3N4O7S and a molecular weight of 901.76 g/mol. Its IUPAC name is 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid
PubChem CID87958485
Molecular FormulaC44H36BrF3N4O7S
Molecular Weight901.76 g/mol
Exact Mass900.14
IUPAC Name2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid
SMILESCc1nc(-c2ccc(Br)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc2c(ccn2C(C)C(=O)O)c1
InChIInChI=1S/C23H19F3N2O4.C21H17BrN2O3S/c1-13-20(32-21(27-13)15-3-5-17(6-4-15)23(24,25)26)12-31-18-7-8-19-16(11-18)9-10-28(19)14(2)22(29)30;1-13-19(28-21(23-13)14-2-4-16(22)5-3-14)12-27-17-6-7-18-15(10-17)8-9-24(18)11-20(25)26/h3-11,14H,12H2,1-2H3,(H,29,30);2-10H,11-12H2,1H3,(H,25,26)
InChIKeyNNVVRLJBKCLMBZ-UHFFFAOYSA-N
XLogP11.35
TPSA141.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.76
LogP ≤ 511.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic 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]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid (CID 87958485) is 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid is Cc1nc(-c2ccc(Br)cc2)sc1COc1ccc2c(ccn2CC(=O)O)c1.Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc2c(ccn2C(C)C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid?
The InChIKey is NNVVRLJBKCLMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4.C21H17BrN2O3S/c1-13-20(32-21(27-13)15-3-5-17(6-4-15)23(24,25)26)12-31-18-7-8-19-16(11-18)9-10-28(19)14(2)22(29)30;1-13-19(28-21(23-13)14-2-4-16(22)5-3-14)12-27-17-6-7-18-15(10-17)8-9-24(18)11-20(25)26/h3-11,14H,12H2,1-2H3,(H,29,30);2-10H,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid?
2-[5-[[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid has a molecular weight of 901.76 g/mol, XLogP of 11.35, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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]indol-1-yl]acetic acid;2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 87958485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).