6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

C26H24F4N4O2 — CID 134279111

IUPAC6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23FN4.C2HF3O2/c1-27-11-10-17-20(27)6-3-7-21(17)28-12-8-16(9-13-28)24-23-18(4-2-5-19(23)25)22-14-26-15-29(22)24;3-2(4,5)1(6)7/h2-7,10-11,14-16,24H,8-9,12-13H2,1H3;(H,6,7)
InChIKeyFHALVBSIYAXAIZ-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.63
Rot. Bonds2

About 6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 134279111) has the molecular formula C26H24F4N4O2 and a molecular weight of 500.50 g/mol. Its IUPAC name is 6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
PubChem CID134279111
Molecular FormulaC26H24F4N4O2
Molecular Weight500.50 g/mol
Exact Mass500.18
IUPAC Name6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23FN4.C2HF3O2/c1-27-11-10-17-20(27)6-3-7-21(17)28-12-8-16(9-13-28)24-23-18(4-2-5-19(23)25)22-14-26-15-29(22)24;3-2(4,5)1(6)7/h2-7,10-11,14-16,24H,8-9,12-13H2,1H3;(H,6,7)
InChIKeyFHALVBSIYAXAIZ-UHFFFAOYSA-N
XLogP5.63
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 134279111) is 6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is Cn1ccc2c(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The InChIKey is FHALVBSIYAXAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4.C2HF3O2/c1-27-11-10-17-20(27)6-3-7-21(17)28-12-8-16(9-13-28)24-23-18(4-2-5-19(23)25)22-14-26-15-29(22)24;3-2(4,5)1(6)7/h2-7,10-11,14-16,24H,8-9,12-13H2,1H3;(H,6,7).
What are the key properties of 6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 500.50 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).