4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid

C47H38F6N4O7S3 — CID 87963941

IUPAC4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc2c(ccn2CC(=O)O)c1.O=C(O)CCn1ccc2cc(OCc3nc(-c4ccc(C(F)(F)F)cc4)sc3C(=O)O)ccc21
InChIInChI=1S/C24H21F3N2O2S2.C23H17F3N2O5S/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)13-32-18-7-8-19-16(11-18)9-10-29(19)12-21(30)31;24-23(25,26)15-3-1-13(2-4-15)21-27-17(20(34-21)22(31)32)12-33-16-5-6-18-14(11-16)7-9-28(18)10-8-19(29)30/h3-11,14H,12-13H2,1-2H3,(H,30,31);1-7,9,11H,8,10,12H2,(H,29,30)(H,31,32)
InChIKeyNHMXTUXKUYLWOU-UHFFFAOYSA-N
MW981.03 g/mol
LogP12.82
Rot. Bonds15

About 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid

4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid (PubChem CID 87963941) has the molecular formula C47H38F6N4O7S3 and a molecular weight of 981.03 g/mol. Its IUPAC name is 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
PubChem CID87963941
Molecular FormulaC47H38F6N4O7S3
Molecular Weight981.03 g/mol
Exact Mass980.18
IUPAC Name4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc2c(ccn2CC(=O)O)c1.O=C(O)CCn1ccc2cc(OCc3nc(-c4ccc(C(F)(F)F)cc4)sc3C(=O)O)ccc21
InChIInChI=1S/C24H21F3N2O2S2.C23H17F3N2O5S/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)13-32-18-7-8-19-16(11-18)9-10-29(19)12-21(30)31;24-23(25,26)15-3-1-13(2-4-15)21-27-17(20(34-21)22(31)32)12-33-16-5-6-18-14(11-16)7-9-28(18)10-8-19(29)30/h3-11,14H,12-13H2,1-2H3,(H,30,31);1-7,9,11H,8,10,12H2,(H,29,30)(H,31,32)
InChIKeyNHMXTUXKUYLWOU-UHFFFAOYSA-N
XLogP12.82
TPSA156.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.03
LogP ≤ 512.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The IUPAC name of 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid (CID 87963941) is 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid.
What is the SMILES notation for 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The canonical SMILES for 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc2c(ccn2CC(=O)O)c1.O=C(O)CCn1ccc2cc(OCc3nc(-c4ccc(C(F)(F)F)cc4)sc3C(=O)O)ccc21.
What is the InChIKey of 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The InChIKey is NHMXTUXKUYLWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2S2.C23H17F3N2O5S/c1-14(2)22-20(33-23(28-22)15-3-5-17(6-4-15)24(25,26)27)13-32-18-7-8-19-16(11-18)9-10-29(19)12-21(30)31;24-23(25,26)15-3-1-13(2-4-15)21-27-17(20(34-21)22(31)32)12-33-16-5-6-18-14(11-16)7-9-28(18)10-8-19(29)30/h3-11,14H,12-13H2,1-2H3,(H,30,31);1-7,9,11H,8,10,12H2,(H,29,30)(H,31,32).
What are the key properties of 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid has a molecular weight of 981.03 g/mol, XLogP of 12.82, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-carboxyethyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid;2-[5-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid is sourced from PubChem (CID 87963941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).