ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C27H23FN2O3 — CID 3629240

IUPACethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(F)c3)c2)c1C
InChIInChI=1S/C27H23FN2O3/c1-3-33-27(32)24-17-25(19-9-5-4-6-10-19)30(18(24)2)23-14-7-11-20(15-23)26(31)29-22-13-8-12-21(28)16-22/h4-17H,3H2,1-2H3,(H,29,31)
InChIKeyMQNIBMHMOPHKPG-UHFFFAOYSA-N
MW442.49 g/mol
LogP6.02
Rot. Bonds6

About ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 3629240) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID3629240
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Nameethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(F)c3)c2)c1C
InChIInChI=1S/C27H23FN2O3/c1-3-33-27(32)24-17-25(19-9-5-4-6-10-19)30(18(24)2)23-14-7-11-20(15-23)26(31)29-22-13-8-12-21(28)16-22/h4-17H,3H2,1-2H3,(H,29,31)
InChIKeyMQNIBMHMOPHKPG-UHFFFAOYSA-N
XLogP6.02
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 3629240) is ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(F)c3)c2)c1C.
What is the InChIKey of ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is MQNIBMHMOPHKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-3-33-27(32)24-17-25(19-9-5-4-6-10-19)30(18(24)2)23-14-7-11-20(15-23)26(31)29-22-13-8-12-21(28)16-22/h4-17H,3H2,1-2H3,(H,29,31).
What are the key properties of ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3-fluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3629240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).