ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate

C33H27N3O4 — CID 56931475

IUPACethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)c2n(Cc3ccccc3)c3ccccc3n2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H27N3O4/c1-3-40-33(37)30-29(24-15-13-22(2)14-16-24)32-34(21-23-9-5-4-6-10-23)27-11-7-8-12-28(27)35(32)31(30)25-17-19-26(20-18-25)36(38)39/h4-20H,3,21H2,1-2H3
InChIKeyRQXRPPRBOAVXIS-UHFFFAOYSA-N
MW529.60 g/mol
LogP7.67
Rot. Bonds7

About ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate

ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate (PubChem CID 56931475) has the molecular formula C33H27N3O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate
PubChem CID56931475
Molecular FormulaC33H27N3O4
Molecular Weight529.60 g/mol
Exact Mass529.20
IUPAC Nameethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)c2n(Cc3ccccc3)c3ccccc3n2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H27N3O4/c1-3-40-33(37)30-29(24-15-13-22(2)14-16-24)32-34(21-23-9-5-4-6-10-23)27-11-7-8-12-28(27)35(32)31(30)25-17-19-26(20-18-25)36(38)39/h4-20H,3,21H2,1-2H3
InChIKeyRQXRPPRBOAVXIS-UHFFFAOYSA-N
XLogP7.67
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 57.67
H-Bond Donors ≤ 50
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-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931222
1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid
CID 87679347
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57390870
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954604
1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
CID 101450310
ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate
CID 512936
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 5-hydroxy-1-methyl-2-(4-nitrophenyl)-6-pyridin-3-ylindole-3-carboxylate
CID 71694794
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate (CID 56931475) is ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)c2n(Cc3ccccc3)c3ccccc3n2c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate?
The InChIKey is RQXRPPRBOAVXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O4/c1-3-40-33(37)30-29(24-15-13-22(2)14-16-24)32-34(21-23-9-5-4-6-10-23)27-11-7-8-12-28(27)35(32)31(30)25-17-19-26(20-18-25)36(38)39/h4-20H,3,21H2,1-2H3.
What are the key properties of ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate?
ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate is sourced from PubChem (CID 56931475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).