2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C16H12F7NO3 — CID 87890162

IUPAC2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCn2c1cc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(F)cc12
InChIInChI=1S/C16H12F7NO3/c17-8-4-10(14(27,15(18,19)20)16(21,22)23)9-6-11-7(3-13(25)26)1-2-24(11)12(9)5-8/h4-7,27H,1-3H2,(H,25,26)
InChIKeyCDSRGOZZWGGZAD-UHFFFAOYSA-N
MW399.26 g/mol
LogP4.05
Rot. Bonds3

About 2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 87890162) has the molecular formula C16H12F7NO3 and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID87890162
Molecular FormulaC16H12F7NO3
Molecular Weight399.26 g/mol
Exact Mass399.07
IUPAC Name2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCn2c1cc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(F)cc12
InChIInChI=1S/C16H12F7NO3/c17-8-4-10(14(27,15(18,19)20)16(21,22)23)9-6-11-7(3-13(25)26)1-2-24(11)12(9)5-8/h4-7,27H,1-3H2,(H,25,26)
InChIKeyCDSRGOZZWGGZAD-UHFFFAOYSA-N
XLogP4.05
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(5-cyclopentyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 91335184
2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329583
2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329614
2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329584
2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 68770360
2-[6-[5-[5-cyano-3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 143838254
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10140744
2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid
CID 163822432
2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 142186747
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 67250435
2-[(3S)-6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 68772399
2-[4-[(1E)-buta-1,3-dienyl]sulfanyl-7-fluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane
CID 142186751

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 87890162) is 2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is O=C(O)CC1CCn2c1cc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(F)cc12.
What is the InChIKey of 2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is CDSRGOZZWGGZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F7NO3/c17-8-4-10(14(27,15(18,19)20)16(21,22)23)9-6-11-7(3-13(25)26)1-2-24(11)12(9)5-8/h4-7,27H,1-3H2,(H,25,26).
What are the key properties of 2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 399.26 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 87890162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).