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

C25H26F3NO3 — CID 44624071

IUPAC2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESCC(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C25H26F3NO3/c1-14(2)9-16-4-3-15(10-21(16)25(26,27)28)13-32-18-6-8-22-20(12-18)19-7-5-17(11-23(30)31)24(19)29-22/h3-4,6,8,10,12,14,17,29H,5,7,9,11,13H2,1-2H3,(H,30,31)
InChIKeyFAOCLURRKANLDM-UHFFFAOYSA-N
MW445.48 g/mol
LogP6.47
Rot. Bonds7

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

2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 44624071) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID44624071
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESCC(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C25H26F3NO3/c1-14(2)9-16-4-3-15(10-21(16)25(26,27)28)13-32-18-6-8-22-20(12-18)19-7-5-17(11-23(30)31)24(19)29-22/h3-4,6,8,10,12,14,17,29H,5,7,9,11,13H2,1-2H3,(H,30,31)
InChIKeyFAOCLURRKANLDM-UHFFFAOYSA-N
XLogP6.47
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 44624071) is 2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is CC(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is FAOCLURRKANLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3/c1-14(2)9-16-4-3-15(10-21(16)25(26,27)28)13-32-18-6-8-22-20(12-18)19-7-5-17(11-23(30)31)24(19)29-22/h3-4,6,8,10,12,14,17,29H,5,7,9,11,13H2,1-2H3,(H,30,31).
What are the key properties of 2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 445.48 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 44624071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).