methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate

C25H24N2O5 — CID 90035858

IUPACmethyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24N2O5/c1-14-18(19-6-4-5-7-20(19)26-14)12-13-27-22(21(15(2)28)23(29)24(27)30)16-8-10-17(11-9-16)25(31)32-3/h4-11,22,26,29H,12-13H2,1-3H3
InChIKeyLIFGURQFZLMSDE-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.79
Rot. Bonds6

About methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 90035858) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID90035858
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Namemethyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24N2O5/c1-14-18(19-6-4-5-7-20(19)26-14)12-13-27-22(21(15(2)28)23(29)24(27)30)16-8-10-17(11-9-16)25(31)32-3/h4-11,22,26,29H,12-13H2,1-3H3
InChIKeyLIFGURQFZLMSDE-UHFFFAOYSA-N
XLogP3.79
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate (CID 90035858) is methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is LIFGURQFZLMSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-14-18(19-6-4-5-7-20(19)26-14)12-13-27-22(21(15(2)28)23(29)24(27)30)16-8-10-17(11-9-16)25(31)32-3/h4-11,22,26,29H,12-13H2,1-3H3.
What are the key properties of methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 90035858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).