2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid

C21H18N2O6 — CID 175177820

IUPAC2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid
SMILESCON1C(=O)n2c(c(CC(=O)O)c3ccccc32)C1CC(=O)Oc1ccccc1
InChIInChI=1S/C21H18N2O6/c1-28-23-17(12-19(26)29-13-7-3-2-4-8-13)20-15(11-18(24)25)14-9-5-6-10-16(14)22(20)21(23)27/h2-10,17H,11-12H2,1H3,(H,24,25)
InChIKeyOSWDDFDCZFUZPH-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.15
Rot. Bonds6

About 2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid

2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid (PubChem CID 175177820) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid
PubChem CID175177820
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid
SMILESCON1C(=O)n2c(c(CC(=O)O)c3ccccc32)C1CC(=O)Oc1ccccc1
InChIInChI=1S/C21H18N2O6/c1-28-23-17(12-19(26)29-13-7-3-2-4-8-13)20-15(11-18(24)25)14-9-5-6-10-16(14)22(20)21(23)27/h2-10,17H,11-12H2,1H3,(H,24,25)
InChIKeyOSWDDFDCZFUZPH-UHFFFAOYSA-N
XLogP3.15
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid?
The IUPAC name of 2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid (CID 175177820) is 2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid?
The canonical SMILES for 2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid is CON1C(=O)n2c(c(CC(=O)O)c3ccccc32)C1CC(=O)Oc1ccccc1.
What is the InChIKey of 2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid?
The InChIKey is OSWDDFDCZFUZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-28-23-17(12-19(26)29-13-7-3-2-4-8-13)20-15(11-18(24)25)14-9-5-6-10-16(14)22(20)21(23)27/h2-10,17H,11-12H2,1H3,(H,24,25).
What are the key properties of 2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid?
2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid has a molecular weight of 394.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-1-oxo-3-(2-oxo-2-phenoxyethyl)-3H-imidazo[1,5-a]indol-4-yl]acetic acid is sourced from PubChem (CID 175177820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).