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

C25H24N2O6 — CID 73335989

IUPACmethyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C25H24N2O6/c1-14(28)21-22(18-9-8-15(25(31)33-3)12-20(18)32-2)27(24(30)23(21)29)11-10-16-13-26-19-7-5-4-6-17(16)19/h4-9,12-13,22,26,29H,10-11H2,1-3H3
InChIKeyNVXAKINZGSWVSQ-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.49
Rot. Bonds7

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

methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate (PubChem CID 73335989) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate
PubChem CID73335989
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Namemethyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C25H24N2O6/c1-14(28)21-22(18-9-8-15(25(31)33-3)12-20(18)32-2)27(24(30)23(21)29)11-10-16-13-26-19-7-5-4-6-17(16)19/h4-9,12-13,22,26,29H,10-11H2,1-3H3
InChIKeyNVXAKINZGSWVSQ-UHFFFAOYSA-N
XLogP3.49
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate (CID 73335989) is methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1.
What is the InChIKey of methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate?
The InChIKey is NVXAKINZGSWVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-14(28)21-22(18-9-8-15(25(31)33-3)12-20(18)32-2)27(24(30)23(21)29)11-10-16-13-26-19-7-5-4-6-17(16)19/h4-9,12-13,22,26,29H,10-11H2,1-3H3.
What are the key properties of methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate?
methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate has a molecular weight of 448.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]-3-methoxybenzoate is sourced from PubChem (CID 73335989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).