ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate

C23H23N3O5 — CID 43954546

IUPACethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccccc2[N+](=O)[O-])c(C)n1Cc1ccccc1
InChIInChI=1S/C23H23N3O5/c1-4-31-23(28)21-15(2)20(16(3)25(21)14-17-10-6-5-7-11-17)22(27)24-18-12-8-9-13-19(18)26(29)30/h5-13H,4,14H2,1-3H3,(H,24,27)
InChIKeyGRVSOCDOEODWRP-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.49
Rot. Bonds7

About ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate

ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate (PubChem CID 43954546) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
PubChem CID43954546
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Nameethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccccc2[N+](=O)[O-])c(C)n1Cc1ccccc1
InChIInChI=1S/C23H23N3O5/c1-4-31-23(28)21-15(2)20(16(3)25(21)14-17-10-6-5-7-11-17)22(27)24-18-12-8-9-13-19(18)26(29)30/h5-13H,4,14H2,1-3H3,(H,24,27)
InChIKeyGRVSOCDOEODWRP-UHFFFAOYSA-N
XLogP4.49
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954604
ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43953979
ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954555
dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 43954610
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate
CID 43954612
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 4-[(2-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953974
ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43954463
methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate
CID 43954454

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate (CID 43954546) is ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2[N+](=O)[O-])c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
The InChIKey is GRVSOCDOEODWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-4-31-23(28)21-15(2)20(16(3)25(21)14-17-10-6-5-7-11-17)22(27)24-18-12-8-9-13-19(18)26(29)30/h5-13H,4,14H2,1-3H3,(H,24,27).
What are the key properties of ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 43954546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).