methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate

C23H24FNO4 — CID 90767868

IUPACmethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate
SMILESCOC(=O)C(C(=O)CCO)c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C23H24FNO4/c1-14(2)25-18-7-5-4-6-17(18)20(15-8-10-16(24)11-9-15)22(25)21(23(28)29-3)19(27)12-13-26/h4-11,14,21,26H,12-13H2,1-3H3
InChIKeyHCMVRHZAZMELJG-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.24
Rot. Bonds7

About methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate

methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate (PubChem CID 90767868) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate
PubChem CID90767868
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Namemethyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate
SMILESCOC(=O)C(C(=O)CCO)c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIInChI=1S/C23H24FNO4/c1-14(2)25-18-7-5-4-6-17(18)20(15-8-10-16(24)11-9-15)22(25)21(23(28)29-3)19(27)12-13-26/h4-11,14,21,26H,12-13H2,1-3H3
InChIKeyHCMVRHZAZMELJG-UHFFFAOYSA-N
XLogP4.24
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate?
The IUPAC name of methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate (CID 90767868) is methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate.
What is the SMILES notation for methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate?
The canonical SMILES for methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate is COC(=O)C(C(=O)CCO)c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C.
What is the InChIKey of methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate?
The InChIKey is HCMVRHZAZMELJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-14(2)25-18-7-5-4-6-17(18)20(15-8-10-16(24)11-9-15)22(25)21(23(28)29-3)19(27)12-13-26/h4-11,14,21,26H,12-13H2,1-3H3.
What are the key properties of methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate?
methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate has a molecular weight of 397.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxopentanoate is sourced from PubChem (CID 90767868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).