3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid

C29H24F3N3O2S — CID 25257355

IUPAC3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN(C)Cc1cn(-c2ccccc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C29H24F3N3O2S/c1-18-26(38-27(33-18)19-8-11-22(12-9-19)29(30,31)32)17-34(2)15-21-16-35(23-6-4-3-5-7-23)25-13-10-20(28(36)37)14-24(21)25/h3-14,16H,15,17H2,1-2H3,(H,36,37)
InChIKeyVOOXVGMTSBAORM-UHFFFAOYSA-N
MW535.59 g/mol
LogP7.41
Rot. Bonds7

About 3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid

3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid (PubChem CID 25257355) has the molecular formula C29H24F3N3O2S and a molecular weight of 535.59 g/mol. Its IUPAC name is 3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid
PubChem CID25257355
Molecular FormulaC29H24F3N3O2S
Molecular Weight535.59 g/mol
Exact Mass535.15
IUPAC Name3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN(C)Cc1cn(-c2ccccc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C29H24F3N3O2S/c1-18-26(38-27(33-18)19-8-11-22(12-9-19)29(30,31)32)17-34(2)15-21-16-35(23-6-4-3-5-7-23)25-13-10-20(28(36)37)14-24(21)25/h3-14,16H,15,17H2,1-2H3,(H,36,37)
InChIKeyVOOXVGMTSBAORM-UHFFFAOYSA-N
XLogP7.41
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid?
The IUPAC name of 3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid (CID 25257355) is 3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid?
The canonical SMILES for 3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN(C)Cc1cn(-c2ccccc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid?
The InChIKey is VOOXVGMTSBAORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O2S/c1-18-26(38-27(33-18)19-8-11-22(12-9-19)29(30,31)32)17-34(2)15-21-16-35(23-6-4-3-5-7-23)25-13-10-20(28(36)37)14-24(21)25/h3-14,16H,15,17H2,1-2H3,(H,36,37).
What are the key properties of 3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid?
3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid has a molecular weight of 535.59 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]-1-phenylindole-5-carboxylic acid is sourced from PubChem (CID 25257355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).