methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate

C20H17NO3 — CID 122401334

IUPACmethyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H17NO3/c1-13-16(19(22)20(23)24-2)17(14-9-5-3-6-10-14)18(21-13)15-11-7-4-8-12-15/h3-12,21H,1-2H3
InChIKeyDJETXZCIAVNGCB-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.01
Rot. Bonds4

About methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate

methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate (PubChem CID 122401334) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate
PubChem CID122401334
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Namemethyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H17NO3/c1-13-16(19(22)20(23)24-2)17(14-9-5-3-6-10-14)18(21-13)15-11-7-4-8-12-15/h3-12,21H,1-2H3
InChIKeyDJETXZCIAVNGCB-UHFFFAOYSA-N
XLogP4.01
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate (CID 122401334) is methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate?
The InChIKey is DJETXZCIAVNGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-13-16(19(22)20(23)24-2)17(14-9-5-3-6-10-14)18(21-13)15-11-7-4-8-12-15/h3-12,21H,1-2H3.
What are the key properties of methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate?
methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate has a molecular weight of 319.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate is sourced from PubChem (CID 122401334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).