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

C25H24N2O5 — CID 90036583

IUPACmethyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(OC)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24N2O5/c1-15(28)21-22(16-8-10-17(11-9-16)25(30)32-3)27(24(29)23(21)31-2)13-12-18-14-26-20-7-5-4-6-19(18)20/h4-11,14,22,26H,12-13H2,1-3H3
InChIKeyIUQYPSDRRZMROU-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.57
Rot. Bonds7

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

methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 90036583) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID90036583
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Namemethyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(OC)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H24N2O5/c1-15(28)21-22(16-8-10-17(11-9-16)25(30)32-3)27(24(29)23(21)31-2)13-12-18-14-26-20-7-5-4-6-19(18)20/h4-11,14,22,26H,12-13H2,1-3H3
InChIKeyIUQYPSDRRZMROU-UHFFFAOYSA-N
XLogP3.57
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate (CID 90036583) is methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(OC)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is IUQYPSDRRZMROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-15(28)21-22(16-8-10-17(11-9-16)25(30)32-3)27(24(29)23(21)31-2)13-12-18-14-26-20-7-5-4-6-19(18)20/h4-11,14,22,26H,12-13H2,1-3H3.
What are the key properties of methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-1-[2-(1H-indol-3-yl)ethyl]-4-methoxy-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 90036583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).