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

C26H24N2O6 — CID 90035878

IUPACmethyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(OC(C)=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H24N2O6/c1-15(29)22-23(17-8-10-18(11-9-17)26(32)33-3)28(25(31)24(22)34-16(2)30)13-12-19-14-27-21-7-5-4-6-20(19)21/h4-11,14,23,27H,12-13H2,1-3H3
InChIKeyMJOGPIWBJPURCJ-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.49
Rot. Bonds7

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

methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 90035878) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID90035878
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Namemethyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(OC(C)=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H24N2O6/c1-15(29)22-23(17-8-10-18(11-9-17)26(32)33-3)28(25(31)24(22)34-16(2)30)13-12-19-14-27-21-7-5-4-6-20(19)21/h4-11,14,23,27H,12-13H2,1-3H3
InChIKeyMJOGPIWBJPURCJ-UHFFFAOYSA-N
XLogP3.49
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate (CID 90035878) is methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(OC(C)=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is MJOGPIWBJPURCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-15(29)22-23(17-8-10-18(11-9-17)26(32)33-3)28(25(31)24(22)34-16(2)30)13-12-19-14-27-21-7-5-4-6-20(19)21/h4-11,14,23,27H,12-13H2,1-3H3.
What are the key properties of methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 460.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4-acetyloxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 90035878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).