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

C22H17F3N2O3 — CID 58329614

IUPAC2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESN#Cc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)18-7-13(1-2-15(18)11-26)12-30-17-3-4-19-16(8-17)9-20-14(10-21(28)29)5-6-27(19)20/h1-4,7-9,14H,5-6,10,12H2,(H,28,29)
InChIKeyYYYIRGICSGJFRZ-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.07
Rot. Bonds5

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

2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 58329614) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID58329614
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESN#Cc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)18-7-13(1-2-15(18)11-26)12-30-17-3-4-19-16(8-17)9-20-14(10-21(28)29)5-6-27(19)20/h1-4,7-9,14H,5-6,10,12H2,(H,28,29)
InChIKeyYYYIRGICSGJFRZ-UHFFFAOYSA-N
XLogP5.07
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 58329614) is 2-[6-[[4-cyano-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-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is N#Cc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is YYYIRGICSGJFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c23-22(24,25)18-7-13(1-2-15(18)11-26)12-30-17-3-4-19-16(8-17)9-20-14(10-21(28)29)5-6-27(19)20/h1-4,7-9,14H,5-6,10,12H2,(H,28,29).
What are the key properties of 2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 414.38 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 58329614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).