phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate

C21H18N2O4 — CID 162355868

IUPACphenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate
SMILESCON1C(=C=O)n2c(c(C)c3ccccc32)C1CC(=O)Oc1ccccc1
InChIInChI=1S/C21H18N2O4/c1-14-16-10-6-7-11-17(16)22-19(13-24)23(26-2)18(21(14)22)12-20(25)27-15-8-4-3-5-9-15/h3-11,18H,12H2,1-2H3
InChIKeyPEYCOBKXNDYCEI-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.49
Rot. Bonds4

About phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate

phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate (PubChem CID 162355868) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate
PubChem CID162355868
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Namephenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate
SMILESCON1C(=C=O)n2c(c(C)c3ccccc32)C1CC(=O)Oc1ccccc1
InChIInChI=1S/C21H18N2O4/c1-14-16-10-6-7-11-17(16)22-19(13-24)23(26-2)18(21(14)22)12-20(25)27-15-8-4-3-5-9-15/h3-11,18H,12H2,1-2H3
InChIKeyPEYCOBKXNDYCEI-UHFFFAOYSA-N
XLogP3.49
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate?
The IUPAC name of phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate (CID 162355868) is phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate.
What is the SMILES notation for phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate?
The canonical SMILES for phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate is CON1C(=C=O)n2c(c(C)c3ccccc32)C1CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate?
The InChIKey is PEYCOBKXNDYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-14-16-10-6-7-11-17(16)22-19(13-24)23(26-2)18(21(14)22)12-20(25)27-15-8-4-3-5-9-15/h3-11,18H,12H2,1-2H3.
What are the key properties of phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate?
phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate has a molecular weight of 362.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[2-methoxy-4-methyl-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate is sourced from PubChem (CID 162355868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).