methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate

C11H8FNO3 — CID 126421873

IUPACmethyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=CN=C2C=C(F)C=C[C@@H]12
InChIInChI=1S/C11H8FNO3/c1-16-11(15)10(14)8-5-13-9-4-6(12)2-3-7(8)9/h2-5,7H,1H3/t7-/m0/s1
InChIKeyAOCIEMPJFPYPJU-ZETCQYMHSA-N
MW221.19 g/mol
LogP1.11
Rot. Bonds2

About methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate

methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate (PubChem CID 126421873) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate
PubChem CID126421873
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Namemethyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=CN=C2C=C(F)C=C[C@@H]12
InChIInChI=1S/C11H8FNO3/c1-16-11(15)10(14)8-5-13-9-4-6(12)2-3-7(8)9/h2-5,7H,1H3/t7-/m0/s1
InChIKeyAOCIEMPJFPYPJU-ZETCQYMHSA-N
XLogP1.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate (CID 126421873) is methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate is COC(=O)C(=O)C1=CN=C2C=C(F)C=C[C@@H]12.
What is the InChIKey of methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate?
The InChIKey is AOCIEMPJFPYPJU-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H8FNO3/c1-16-11(15)10(14)8-5-13-9-4-6(12)2-3-7(8)9/h2-5,7H,1H3/t7-/m0/s1.
What are the key properties of methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate?
methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate has a molecular weight of 221.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS)-6-fluoro-3aH-indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 126421873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).