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

C26H26F3NO3 — CID 118662621

IUPAC2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCC2=c3cc(OCc4ccc(C5CCCC5)c(C(F)(F)F)c4)ccc3=NC21
InChIInChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,25H,1-4,6,9,12,14H2,(H,31,32)
InChIKeyCKHZXNDNHWWVAW-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.98
Rot. Bonds6

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

2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 118662621) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID118662621
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCC2=c3cc(OCc4ccc(C5CCCC5)c(C(F)(F)F)c4)ccc3=NC21
InChIInChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,25H,1-4,6,9,12,14H2,(H,31,32)
InChIKeyCKHZXNDNHWWVAW-UHFFFAOYSA-N
XLogP4.98
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 118662621) is 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is O=C(O)CC1CCC2=c3cc(OCc4ccc(C5CCCC5)c(C(F)(F)F)c4)ccc3=NC21.
What is the InChIKey of 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is CKHZXNDNHWWVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,25H,1-4,6,9,12,14H2,(H,31,32).
What are the key properties of 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 457.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 118662621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).