methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate

C20H23ClN2O3 — CID 118931139

IUPACmethyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(O)CC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C20H23ClN2O3/c1-26-20(25)13-7-5-12(6-8-13)18(24)9-16-19-14(3-2-4-15(19)21)17-10-22-11-23(16)17/h2-4,10-13,16,18,24H,5-9H2,1H3
InChIKeyGUFIYQQJRWXCGU-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.84
Rot. Bonds4

About methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate

methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 118931139) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID118931139
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Namemethyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(O)CC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C20H23ClN2O3/c1-26-20(25)13-7-5-12(6-8-13)18(24)9-16-19-14(3-2-4-15(19)21)17-10-22-11-23(16)17/h2-4,10-13,16,18,24H,5-9H2,1H3
InChIKeyGUFIYQQJRWXCGU-UHFFFAOYSA-N
XLogP3.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 118931139) is methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(O)CC2c3c(Cl)cccc3-c3cncn32)CC1.
What is the InChIKey of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is GUFIYQQJRWXCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-26-20(25)13-7-5-12(6-8-13)18(24)9-16-19-14(3-2-4-15(19)21)17-10-22-11-23(16)17/h2-4,10-13,16,18,24H,5-9H2,1H3.
What are the key properties of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate?
methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 374.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118931139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).