2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

C25H24F3NO3 — CID 44624203

IUPAC2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C25H24F3NO3/c26-25(27,28)21-10-14(4-7-18(21)15-2-1-3-15)13-32-17-6-9-22-20(12-17)19-8-5-16(11-23(30)31)24(19)29-22/h4,6-7,9-10,12,15-16,29H,1-3,5,8,11,13H2,(H,30,31)
InChIKeyYDRZHJUJQIICPF-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.54
Rot. Bonds6

About 2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 44624203) has the molecular formula C25H24F3NO3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID44624203
Molecular FormulaC25H24F3NO3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C25H24F3NO3/c26-25(27,28)21-10-14(4-7-18(21)15-2-1-3-15)13-32-17-6-9-22-20(12-17)19-8-5-16(11-23(30)31)24(19)29-22/h4,6-7,9-10,12,15-16,29H,1-3,5,8,11,13H2,(H,30,31)
InChIKeyYDRZHJUJQIICPF-UHFFFAOYSA-N
XLogP6.54
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 44624203) is 2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is YDRZHJUJQIICPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3/c26-25(27,28)21-10-14(4-7-18(21)15-2-1-3-15)13-32-17-6-9-22-20(12-17)19-8-5-16(11-23(30)31)24(19)29-22/h4,6-7,9-10,12,15-16,29H,1-3,5,8,11,13H2,(H,30,31).
What are the key properties of 2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 443.47 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-cyclobutyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 44624203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).