ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate

C29H28N2O3 — CID 3608246

IUPACethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N(C)c3ccc(C)cc3)c2)c1C
InChIInChI=1S/C29H28N2O3/c1-5-34-29(33)26-19-27(22-10-7-6-8-11-22)31(21(26)3)25-13-9-12-23(18-25)28(32)30(4)24-16-14-20(2)15-17-24/h6-19H,5H2,1-4H3
InChIKeyYSALEHXXTJWYBK-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.21
Rot. Bonds6

About ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate

ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 3608246) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
PubChem CID3608246
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Nameethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N(C)c3ccc(C)cc3)c2)c1C
InChIInChI=1S/C29H28N2O3/c1-5-34-29(33)26-19-27(22-10-7-6-8-11-22)31(21(26)3)25-13-9-12-23(18-25)28(32)30(4)24-16-14-20(2)15-17-24/h6-19H,5H2,1-4H3
InChIKeyYSALEHXXTJWYBK-UHFFFAOYSA-N
XLogP6.21
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoate
CID 818779
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
3-(3-Formyl-2,5-dimethyl-1-pyrrolyl)-4-methylbenzoic acid methyl ester
CID 882513
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
Ethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 9929654
Ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030191
Ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030294
Ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57396151
Ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 57400425

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate (CID 3608246) is ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N(C)c3ccc(C)cc3)c2)c1C.
What is the InChIKey of ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is YSALEHXXTJWYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-5-34-29(33)26-19-27(22-10-7-6-8-11-22)31(21(26)3)25-13-9-12-23(18-25)28(32)30(4)24-16-14-20(2)15-17-24/h6-19H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[3-[methyl-(4-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3608246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).