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

C29H28N2O3 — CID 3629241

IUPACethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N(CC)c3ccccc3)c2)c1C
InChIInChI=1S/C29H28N2O3/c1-4-30(24-16-10-7-11-17-24)28(32)23-15-12-18-25(19-23)31-21(3)26(29(33)34-5-2)20-27(31)22-13-8-6-9-14-22/h6-20H,4-5H2,1-3H3
InChIKeyWTOUQYFCDJDHJQ-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.30
Rot. Bonds7

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

ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 3629241) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID3629241
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Nameethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N(CC)c3ccccc3)c2)c1C
InChIInChI=1S/C29H28N2O3/c1-4-30(24-16-10-7-11-17-24)28(32)23-15-12-18-25(19-23)31-21(3)26(29(33)34-5-2)20-27(31)22-13-8-6-9-14-22/h6-20H,4-5H2,1-3H3
InChIKeyWTOUQYFCDJDHJQ-UHFFFAOYSA-N
XLogP6.30
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 3629241) is ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N(CC)c3ccccc3)c2)c1C.
What is the InChIKey of ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is WTOUQYFCDJDHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-4-30(24-16-10-7-11-17-24)28(32)23-15-12-18-25(19-23)31-21(3)26(29(33)34-5-2)20-27(31)22-13-8-6-9-14-22/h6-20H,4-5H2,1-3H3.
What are the key properties of ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[ethyl(phenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3629241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).