1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

C27H29FN4O — CID 134257866

IUPAC1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESCCn1cc2cc(C3CCC(C(O)CC4c5c(F)cccc5-c5cncn54)CC3)ccc2n1
InChIInChI=1S/C27H29FN4O/c1-2-31-15-20-12-19(10-11-23(20)30-31)17-6-8-18(9-7-17)26(33)13-24-27-21(4-3-5-22(27)28)25-14-29-16-32(24)25/h3-5,10-12,14-18,24,26,33H,2,6-9,13H2,1H3
InChIKeyIGMBIWSIYVJALL-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.69
Rot. Bonds5

About 1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (PubChem CID 134257866) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

Molecular Properties

Compound Name1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
PubChem CID134257866
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESCCn1cc2cc(C3CCC(C(O)CC4c5c(F)cccc5-c5cncn54)CC3)ccc2n1
InChIInChI=1S/C27H29FN4O/c1-2-31-15-20-12-19(10-11-23(20)30-31)17-6-8-18(9-7-17)26(33)13-24-27-21(4-3-5-22(27)28)25-14-29-16-32(24)25/h3-5,10-12,14-18,24,26,33H,2,6-9,13H2,1H3
InChIKeyIGMBIWSIYVJALL-UHFFFAOYSA-N
XLogP5.69
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The IUPAC name of 1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (CID 134257866) is 1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.
What is the SMILES notation for 1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The canonical SMILES for 1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is CCn1cc2cc(C3CCC(C(O)CC4c5c(F)cccc5-c5cncn54)CC3)ccc2n1.
What is the InChIKey of 1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The InChIKey is IGMBIWSIYVJALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-2-31-15-20-12-19(10-11-23(20)30-31)17-6-8-18(9-7-17)26(33)13-24-27-21(4-3-5-22(27)28)25-14-29-16-32(24)25/h3-5,10-12,14-18,24,26,33H,2,6-9,13H2,1H3.
What are the key properties of 1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol has a molecular weight of 444.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylindazol-5-yl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is sourced from PubChem (CID 134257866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).