3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid

C30H29F3N2O3 — CID 134304713

IUPAC3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C30H29F3N2O3/c1-19(2)17-27(21-3-5-22(6-4-21)29(38)34-15-13-28(36)37)35-16-14-24-18-23(9-12-26(24)35)20-7-10-25(11-8-20)30(31,32)33/h3-12,14,16,18-19,27H,13,15,17H2,1-2H3,(H,34,38)(H,36,37)
InChIKeySLXXPMFTKQTDLJ-UHFFFAOYSA-N
MW522.57 g/mol
LogP7.17
Rot. Bonds9

About 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 134304713) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID134304713
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C30H29F3N2O3/c1-19(2)17-27(21-3-5-22(6-4-21)29(38)34-15-13-28(36)37)35-16-14-24-18-23(9-12-26(24)35)20-7-10-25(11-8-20)30(31,32)33/h3-12,14,16,18-19,27H,13,15,17H2,1-2H3,(H,34,38)(H,36,37)
InChIKeySLXXPMFTKQTDLJ-UHFFFAOYSA-N
XLogP7.17
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

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CID 178077
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CID 58328161
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CID 60164834
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid amide
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 134304713) is 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is SLXXPMFTKQTDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-19(2)17-27(21-3-5-22(6-4-21)29(38)34-15-13-28(36)37)35-16-14-24-18-23(9-12-26(24)35)20-7-10-25(11-8-20)30(31,32)33/h3-12,14,16,18-19,27H,13,15,17H2,1-2H3,(H,34,38)(H,36,37).
What are the key properties of 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 522.57 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).