2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

C27H28F3NO3 — CID 58329600

IUPAC2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESO=C(O)CC1CCCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIInChI=1S/C27H28F3NO3/c28-27(29,30)23-12-17(7-9-22(23)18-4-1-2-5-18)16-34-21-8-10-24-20(13-21)14-25-19(15-26(32)33)6-3-11-31(24)25/h7-10,12-14,18-19H,1-6,11,15-16H2,(H,32,33)
InChIKeyHXJHNTSVKACFNI-UHFFFAOYSA-N
MW471.52 g/mol
LogP7.25
Rot. Bonds6

About 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (PubChem CID 58329600) has the molecular formula C27H28F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
PubChem CID58329600
Molecular FormulaC27H28F3NO3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESO=C(O)CC1CCCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIInChI=1S/C27H28F3NO3/c28-27(29,30)23-12-17(7-9-22(23)18-4-1-2-5-18)16-34-21-8-10-24-20(13-21)14-25-19(15-26(32)33)6-3-11-31(24)25/h7-10,12-14,18-19H,1-6,11,15-16H2,(H,32,33)
InChIKeyHXJHNTSVKACFNI-UHFFFAOYSA-N
XLogP7.25
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid with MolForge

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Related Compounds

Etrasimod
CID 44623998
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
Gemilukast
CID 46830962
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388
2-[(1S)-5-{3-[(1-methyl-4-propyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776391
1h-Indole-3-acetic acid,5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]-
CID 19849814
2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44602504
2-(7-(4-Cyclohexyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44623997
CID 44624067
CID 44624067
2-(7-(4-Isobutyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44624071
2-(7-(3-Cyano-4-cyclohexylbenzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid
CID 44624141

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The IUPAC name of 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (CID 58329600) is 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is O=C(O)CC1CCCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12.
What is the InChIKey of 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The InChIKey is HXJHNTSVKACFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3/c28-27(29,30)23-12-17(7-9-22(23)18-4-1-2-5-18)16-34-21-8-10-24-20(13-21)14-25-19(15-26(32)33)6-3-11-31(24)25/h7-10,12-14,18-19H,1-6,11,15-16H2,(H,32,33).
What are the key properties of 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid has a molecular weight of 471.52 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is sourced from PubChem (CID 58329600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).