2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C26H26F3NO3 — CID 46174905

IUPAC2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIInChI=1S/C26H26F3NO3/c27-26(28,29)22-11-16(5-7-21(22)17-3-1-2-4-17)15-33-20-6-8-23-19(12-20)13-24-18(14-25(31)32)9-10-30(23)24/h5-8,11-13,17-18H,1-4,9-10,14-15H2,(H,31,32)
InChIKeyPESLCTHINYVCSC-UHFFFAOYSA-N
MW457.49 g/mol
LogP6.86
Rot. Bonds6

About 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 46174905) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID46174905
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
InChIInChI=1S/C26H26F3NO3/c27-26(28,29)22-11-16(5-7-21(22)17-3-1-2-4-17)15-33-20-6-8-23-19(12-20)13-24-18(14-25(31)32)9-10-30(23)24/h5-8,11-13,17-18H,1-4,9-10,14-15H2,(H,31,32)
InChIKeyPESLCTHINYVCSC-UHFFFAOYSA-N
XLogP6.86
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 46174905) is 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12.
What is the InChIKey of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is PESLCTHINYVCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-16(5-7-21(22)17-3-1-2-4-17)15-33-20-6-8-23-19(12-20)13-24-18(14-25(31)32)9-10-30(23)24/h5-8,11-13,17-18H,1-4,9-10,14-15H2,(H,31,32).
What are the key properties of 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 457.49 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 46174905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).