2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid

C20H22ClFN2O2 — CID 118931058

IUPAC2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C20H22ClFN2O2/c21-15-3-1-2-14-17-11-23-12-24(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(25)26/h1-3,11-13,16H,4-10H2,(H,25,26)
InChIKeySMSQNBLFSHNXEX-UHFFFAOYSA-N
MW376.86 g/mol
LogP5.26
Rot. Bonds5

About 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid

2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid (PubChem CID 118931058) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid
PubChem CID118931058
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C20H22ClFN2O2/c21-15-3-1-2-14-17-11-23-12-24(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(25)26/h1-3,11-13,16H,4-10H2,(H,25,26)
InChIKeySMSQNBLFSHNXEX-UHFFFAOYSA-N
XLogP5.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.86
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid?
The IUPAC name of 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid (CID 118931058) is 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid is O=C(O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.
What is the InChIKey of 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid?
The InChIKey is SMSQNBLFSHNXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c21-15-3-1-2-14-17-11-23-12-24(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(25)26/h1-3,11-13,16H,4-10H2,(H,25,26).
What are the key properties of 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid?
2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid has a molecular weight of 376.86 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid is sourced from PubChem (CID 118931058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).