methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate

C21H21FN2O3 — CID 139183570

IUPACmethyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate
SMILESCOC(=O)/C(C[C@H](c1ccccc1F)c1c(C)c2ccccc2n1C)=N/O
InChIInChI=1S/C21H21FN2O3/c1-13-14-8-5-7-11-19(14)24(2)20(13)16(12-18(23-26)21(25)27-3)15-9-4-6-10-17(15)22/h4-11,16,26H,12H2,1-3H3/b23-18+/t16-/m1/s1
InChIKeyIBHCLHLQVMZJAP-PJWCADQQSA-N
MW368.41 g/mol
LogP4.15
Rot. Bonds5

About methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate

methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate (PubChem CID 139183570) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate.

Molecular Properties

Compound Namemethyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate
PubChem CID139183570
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Namemethyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate
SMILESCOC(=O)/C(C[C@H](c1ccccc1F)c1c(C)c2ccccc2n1C)=N/O
InChIInChI=1S/C21H21FN2O3/c1-13-14-8-5-7-11-19(14)24(2)20(13)16(12-18(23-26)21(25)27-3)15-9-4-6-10-17(15)22/h4-11,16,26H,12H2,1-3H3/b23-18+/t16-/m1/s1
InChIKeyIBHCLHLQVMZJAP-PJWCADQQSA-N
XLogP4.15
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate?
The IUPAC name of methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate (CID 139183570) is methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate.
What is the SMILES notation for methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate?
The canonical SMILES for methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate is COC(=O)/C(C[C@H](c1ccccc1F)c1c(C)c2ccccc2n1C)=N/O.
What is the InChIKey of methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate?
The InChIKey is IBHCLHLQVMZJAP-PJWCADQQSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-13-14-8-5-7-11-19(14)24(2)20(13)16(12-18(23-26)21(25)27-3)15-9-4-6-10-17(15)22/h4-11,16,26H,12H2,1-3H3/b23-18+/t16-/m1/s1.
What are the key properties of methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate?
methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate has a molecular weight of 368.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R)-4-(1,3-dimethylindol-2-yl)-4-(2-fluorophenyl)-2-hydroxyiminobutanoate is sourced from PubChem (CID 139183570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).