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

C21H17ClF3NO3 — CID 91119249

IUPAC2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESO=C(O)CC1=C2Cc3cc(OCc4ccc(Cl)c(C(F)(F)F)c4)ccc3N2CC1
InChIInChI=1S/C21H17ClF3NO3/c22-17-3-1-12(7-16(17)21(23,24)25)11-29-15-2-4-18-14(8-15)9-19-13(10-20(27)28)5-6-26(18)19/h1-4,7-8H,5-6,9-11H2,(H,27,28)
InChIKeySLZRNDSZZAAOIY-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.43
Rot. Bonds5

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

2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 91119249) has the molecular formula C21H17ClF3NO3 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID91119249
Molecular FormulaC21H17ClF3NO3
Molecular Weight423.82 g/mol
Exact Mass423.08
IUPAC Name2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESO=C(O)CC1=C2Cc3cc(OCc4ccc(Cl)c(C(F)(F)F)c4)ccc3N2CC1
InChIInChI=1S/C21H17ClF3NO3/c22-17-3-1-12(7-16(17)21(23,24)25)11-29-15-2-4-18-14(8-15)9-19-13(10-20(27)28)5-6-26(18)19/h1-4,7-8H,5-6,9-11H2,(H,27,28)
InChIKeySLZRNDSZZAAOIY-UHFFFAOYSA-N
XLogP5.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 91119249) is 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is O=C(O)CC1=C2Cc3cc(OCc4ccc(Cl)c(C(F)(F)F)c4)ccc3N2CC1.
What is the InChIKey of 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is SLZRNDSZZAAOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3/c22-17-3-1-12(7-16(17)21(23,24)25)11-29-15-2-4-18-14(8-15)9-19-13(10-20(27)28)5-6-26(18)19/h1-4,7-8H,5-6,9-11H2,(H,27,28).
What are the key properties of 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 423.82 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 91119249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).