3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid

C28H26F3NO2 — CID 153324642

IUPAC3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid
SMILESCC(C)CCC(c1cccc(C(=O)O)c1)n1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C28H26F3NO2/c1-18(2)6-12-25(21-4-3-5-23(17-21)27(33)34)32-15-14-22-16-20(9-13-26(22)32)19-7-10-24(11-8-19)28(29,30)31/h3-5,7-11,13-18,25H,6,12H2,1-2H3,(H,33,34)
InChIKeyDTPDWFKLLWCMTL-UHFFFAOYSA-N
MW465.52 g/mol
LogP8.05
Rot. Bonds7

About 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid

3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid (PubChem CID 153324642) has the molecular formula C28H26F3NO2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid.

Molecular Properties

Compound Name3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid
PubChem CID153324642
Molecular FormulaC28H26F3NO2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid
SMILESCC(C)CCC(c1cccc(C(=O)O)c1)n1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C28H26F3NO2/c1-18(2)6-12-25(21-4-3-5-23(17-21)27(33)34)32-15-14-22-16-20(9-13-26(22)32)19-7-10-24(11-8-19)28(29,30)31/h3-5,7-11,13-18,25H,6,12H2,1-2H3,(H,33,34)
InChIKeyDTPDWFKLLWCMTL-UHFFFAOYSA-N
XLogP8.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid with MolForge

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Related Compounds

ethyl 5-[4-[4,4-difluoro-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]phenyl]-5-oxopentanoate
CID 152794796
[[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate
CID 153324643
3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134318809
2-[1-[1-[4-(trifluoromethyl)phenyl]pentyl]indol-5-yl]benzonitrile
CID 21468877
3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
CID 162182546
3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid
CID 67753810
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
2-[6-(trifluoromethyl)indol-1-yl]propanoic acid
CID 123394835
2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid
CID 70327368
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid?
The IUPAC name of 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid (CID 153324642) is 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid.
What is the SMILES notation for 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid?
The canonical SMILES for 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid is CC(C)CCC(c1cccc(C(=O)O)c1)n1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid?
The InChIKey is DTPDWFKLLWCMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO2/c1-18(2)6-12-25(21-4-3-5-23(17-21)27(33)34)32-15-14-22-16-20(9-13-26(22)32)19-7-10-24(11-8-19)28(29,30)31/h3-5,7-11,13-18,25H,6,12H2,1-2H3,(H,33,34).
What are the key properties of 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid?
3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid has a molecular weight of 465.52 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid is sourced from PubChem (CID 153324642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).