phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate

C20H15FN2O4 — CID 162355877

IUPACphenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate
SMILESCON1C(=C=O)n2c(cc3cc(F)ccc32)C1CC(=O)Oc1ccccc1
InChIInChI=1S/C20H15FN2O4/c1-26-23-18(11-20(25)27-15-5-3-2-4-6-15)17-10-13-9-14(21)7-8-16(13)22(17)19(23)12-24/h2-10,18H,11H2,1H3
InChIKeyMIUNRNIFUMOKJQ-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.32
Rot. Bonds4

About phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate

phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate (PubChem CID 162355877) has the molecular formula C20H15FN2O4 and a molecular weight of 366.35 g/mol. Its IUPAC name is phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate
PubChem CID162355877
Molecular FormulaC20H15FN2O4
Molecular Weight366.35 g/mol
Exact Mass366.10
IUPAC Namephenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate
SMILESCON1C(=C=O)n2c(cc3cc(F)ccc32)C1CC(=O)Oc1ccccc1
InChIInChI=1S/C20H15FN2O4/c1-26-23-18(11-20(25)27-15-5-3-2-4-6-15)17-10-13-9-14(21)7-8-16(13)22(17)19(23)12-24/h2-10,18H,11H2,1H3
InChIKeyMIUNRNIFUMOKJQ-UHFFFAOYSA-N
XLogP3.32
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.32
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-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate?
The IUPAC name of phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate (CID 162355877) is phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate.
What is the SMILES notation for phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate?
The canonical SMILES for phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate is CON1C(=C=O)n2c(cc3cc(F)ccc32)C1CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate?
The InChIKey is MIUNRNIFUMOKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O4/c1-26-23-18(11-20(25)27-15-5-3-2-4-6-15)17-10-13-9-14(21)7-8-16(13)22(17)19(23)12-24/h2-10,18H,11H2,1H3.
What are the key properties of phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate?
phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate has a molecular weight of 366.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[6-fluoro-2-methoxy-1-(oxomethylidene)-3H-imidazo[1,5-a]indol-3-yl]acetate is sourced from PubChem (CID 162355877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).