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

C20H21ClN2O3 — CID 118931140

IUPACmethyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)CC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C20H21ClN2O3/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/h2-4,10-13,16H,5-9H2,1H3
InChIKeyFBNSKMNXAXETJN-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.04
Rot. Bonds4

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

methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate (PubChem CID 118931140) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate
PubChem CID118931140
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Namemethyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)CC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C20H21ClN2O3/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/h2-4,10-13,16H,5-9H2,1H3
InChIKeyFBNSKMNXAXETJN-UHFFFAOYSA-N
XLogP4.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate (CID 118931140) is methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]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)acetyl]cyclohexane-1-carboxylate?
The InChIKey is FBNSKMNXAXETJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/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/h2-4,10-13,16H,5-9H2,1H3.
What are the key properties of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate?
methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)acetyl]cyclohexane-1-carboxylate has a molecular weight of 372.85 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 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)acetyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118931140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).