2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid

C27H28F3NO3 — CID 118729921

IUPAC2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H28F3NO3/c28-27(29,30)23-12-16(8-10-20(23)17-4-1-2-5-17)15-34-19-9-11-24-22(14-19)21-7-3-6-18(13-25(32)33)26(21)31-24/h8-12,14,17-18,31H,1-7,13,15H2,(H,32,33)
InChIKeyIQWGVONGFYIGMI-UHFFFAOYSA-N
MW471.52 g/mol
LogP7.32
Rot. Bonds6

About 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid

2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid (PubChem CID 118729921) has the molecular formula C27H28F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
PubChem CID118729921
Molecular FormulaC27H28F3NO3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H28F3NO3/c28-27(29,30)23-12-16(8-10-20(23)17-4-1-2-5-17)15-34-19-9-11-24-22(14-19)21-7-3-6-18(13-25(32)33)26(21)31-24/h8-12,14,17-18,31H,1-7,13,15H2,(H,32,33)
InChIKeyIQWGVONGFYIGMI-UHFFFAOYSA-N
XLogP7.32
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid?
The IUPAC name of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid (CID 118729921) is 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid is O=C(O)CC1CCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid?
The InChIKey is IQWGVONGFYIGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3/c28-27(29,30)23-12-16(8-10-20(23)17-4-1-2-5-17)15-34-19-9-11-24-22(14-19)21-7-3-6-18(13-25(32)33)26(21)31-24/h8-12,14,17-18,31H,1-7,13,15H2,(H,32,33).
What are the key properties of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid?
2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid has a molecular weight of 471.52 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid is sourced from PubChem (CID 118729921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).