methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate

C19H17NO2 — CID 15732865

IUPACmethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C19H17NO2/c1-14-17(19(21)22-2)13-18(15-9-5-3-6-10-15)20(14)16-11-7-4-8-12-16/h3-13H,1-2H3
InChIKeyNEKOLFSFDKTBPV-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.24
Rot. Bonds3

About methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate

methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate (PubChem CID 15732865) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
PubChem CID15732865
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Namemethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C19H17NO2/c1-14-17(19(21)22-2)13-18(15-9-5-3-6-10-15)20(14)16-11-7-4-8-12-16/h3-13H,1-2H3
InChIKeyNEKOLFSFDKTBPV-UHFFFAOYSA-N
XLogP4.24
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate (CID 15732865) is methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate is COC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C.
What is the InChIKey of methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The InChIKey is NEKOLFSFDKTBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-14-17(19(21)22-2)13-18(15-9-5-3-6-10-15)20(14)16-11-7-4-8-12-16/h3-13H,1-2H3.
What are the key properties of methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate is sourced from PubChem (CID 15732865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).