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

C49H47F3N4O6S2 — CID 87958550

IUPAC2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCc1cc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)ccc2n1CC(=O)O.Cc1sc(-c2ccccc2)nc1CCOc1ccc2[nH]cc(C(C)(C)C(=O)O)c2c1
InChIInChI=1S/C25H23F3N2O3S.C24H24N2O3S/c1-14(2)23-21(34-24(29-23)16-4-6-18(7-5-16)25(26,27)28)13-33-19-8-9-20-17(11-19)10-15(3)30(20)12-22(31)32;1-15-20(26-22(30-15)16-7-5-4-6-8-16)11-12-29-17-9-10-21-18(13-17)19(14-25-21)24(2,3)23(27)28/h4-11,14H,12-13H2,1-3H3,(H,31,32);4-10,13-14,25H,11-12H2,1-3H3,(H,27,28)
InChIKeyMNSHTQMMMAOGIF-UHFFFAOYSA-N
MW909.06 g/mol
LogP12.46
Rot. Bonds14

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

2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (PubChem CID 87958550) has the molecular formula C49H47F3N4O6S2 and a molecular weight of 909.06 g/mol. Its IUPAC name is 2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
PubChem CID87958550
Molecular FormulaC49H47F3N4O6S2
Molecular Weight909.06 g/mol
Exact Mass908.29
IUPAC Name2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid
SMILESCc1cc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)ccc2n1CC(=O)O.Cc1sc(-c2ccccc2)nc1CCOc1ccc2[nH]cc(C(C)(C)C(=O)O)c2c1
InChIInChI=1S/C25H23F3N2O3S.C24H24N2O3S/c1-14(2)23-21(34-24(29-23)16-4-6-18(7-5-16)25(26,27)28)13-33-19-8-9-20-17(11-19)10-15(3)30(20)12-22(31)32;1-15-20(26-22(30-15)16-7-5-4-6-8-16)11-12-29-17-9-10-21-18(13-17)19(14-25-21)24(2,3)23(27)28/h4-11,14H,12-13H2,1-3H3,(H,31,32);4-10,13-14,25H,11-12H2,1-3H3,(H,27,28)
InChIKeyMNSHTQMMMAOGIF-UHFFFAOYSA-N
XLogP12.46
TPSA139.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.06
LogP ≤ 512.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid (CID 87958550) is 2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is Cc1cc2cc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)ccc2n1CC(=O)O.Cc1sc(-c2ccccc2)nc1CCOc1ccc2[nH]cc(C(C)(C)C(=O)O)c2c1.
What is the InChIKey of 2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
The InChIKey is MNSHTQMMMAOGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S.C24H24N2O3S/c1-14(2)23-21(34-24(29-23)16-4-6-18(7-5-16)25(26,27)28)13-33-19-8-9-20-17(11-19)10-15(3)30(20)12-22(31)32;1-15-20(26-22(30-15)16-7-5-4-6-8-16)11-12-29-17-9-10-21-18(13-17)19(14-25-21)24(2,3)23(27)28/h4-11,14H,12-13H2,1-3H3,(H,31,32);4-10,13-14,25H,11-12H2,1-3H3,(H,27,28).
What are the key properties of 2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid?
2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid has a molecular weight of 909.06 g/mol, XLogP of 12.46, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1H-indol-3-yl]propanoic acid;2-[2-methyl-5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 87958550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).