4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

C25H21F3N2O5S — CID 11214525

IUPAC4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)CCCCn1ccc2cc(OCc3nc(-c4ccc(C(F)(F)F)cc4)sc3C(=O)O)ccc21
InChIInChI=1S/C25H21F3N2O5S/c26-25(27,28)17-6-4-15(5-7-17)23-29-19(22(36-23)24(33)34)14-35-18-8-9-20-16(13-18)10-12-30(20)11-2-1-3-21(31)32/h4-10,12-13H,1-3,11,14H2,(H,31,32)(H,33,34)
InChIKeyGDJGKWNVWZPMNA-UHFFFAOYSA-N
MW518.51 g/mol
LogP6.32
Rot. Bonds10

About 4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 11214525) has the molecular formula C25H21F3N2O5S and a molecular weight of 518.51 g/mol. Its IUPAC name is 4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID11214525
Molecular FormulaC25H21F3N2O5S
Molecular Weight518.51 g/mol
Exact Mass518.11
IUPAC Name4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)CCCCn1ccc2cc(OCc3nc(-c4ccc(C(F)(F)F)cc4)sc3C(=O)O)ccc21
InChIInChI=1S/C25H21F3N2O5S/c26-25(27,28)17-6-4-15(5-7-17)23-29-19(22(36-23)24(33)34)14-35-18-8-9-20-16(13-18)10-12-30(20)11-2-1-3-21(31)32/h4-10,12-13H,1-3,11,14H2,(H,31,32)(H,33,34)
InChIKeyGDJGKWNVWZPMNA-UHFFFAOYSA-N
XLogP6.32
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid (CID 11214525) is 4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid is O=C(O)CCCCn1ccc2cc(OCc3nc(-c4ccc(C(F)(F)F)cc4)sc3C(=O)O)ccc21.
What is the InChIKey of 4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GDJGKWNVWZPMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5S/c26-25(27,28)17-6-4-15(5-7-17)23-29-19(22(36-23)24(33)34)14-35-18-8-9-20-16(13-18)10-12-30(20)11-2-1-3-21(31)32/h4-10,12-13H,1-3,11,14H2,(H,31,32)(H,33,34).
What are the key properties of 4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 518.51 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-carboxybutyl)indol-5-yl]oxymethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 11214525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).