ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate

C33H26N2O3 — CID 56931222

IUPACethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2n(Cc3ccccc3)c3ccccc3n2c1C(=O)c1ccccc1
InChIInChI=1S/C33H26N2O3/c1-2-38-33(37)29-28(24-16-8-4-9-17-24)32-34(22-23-14-6-3-7-15-23)26-20-12-13-21-27(26)35(32)30(29)31(36)25-18-10-5-11-19-25/h3-21H,2,22H2,1H3
InChIKeyFNTHYCBGJHEAPD-UHFFFAOYSA-N
MW498.58 g/mol
LogP7.02
Rot. Bonds7

About ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate

ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate (PubChem CID 56931222) has the molecular formula C33H26N2O3 and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
PubChem CID56931222
Molecular FormulaC33H26N2O3
Molecular Weight498.58 g/mol
Exact Mass498.19
IUPAC Nameethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2n(Cc3ccccc3)c3ccccc3n2c1C(=O)c1ccccc1
InChIInChI=1S/C33H26N2O3/c1-2-38-33(37)29-28(24-16-8-4-9-17-24)32-34(22-23-14-6-3-7-15-23)26-20-12-13-21-27(26)35(32)30(29)31(36)25-18-10-5-11-19-25/h3-21H,2,22H2,1H3
InChIKeyFNTHYCBGJHEAPD-UHFFFAOYSA-N
XLogP7.02
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 4-benzyl-3-(4-methylphenyl)-1-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931475
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate
CID 51056237
ethyl 1-benzoyl-7-methyl-2-phenylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596236
ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate
CID 102460014
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 3-benzoyl-2-phenylnaphtho[2,1-e]indolizine-1-carboxylate
CID 132596240
ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate
CID 51056238
dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate
CID 45051095

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate?
The IUPAC name of ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate (CID 56931222) is ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate is CCOC(=O)c1c(-c2ccccc2)c2n(Cc3ccccc3)c3ccccc3n2c1C(=O)c1ccccc1.
What is the InChIKey of ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate?
The InChIKey is FNTHYCBGJHEAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O3/c1-2-38-33(37)29-28(24-16-8-4-9-17-24)32-34(22-23-14-6-3-7-15-23)26-20-12-13-21-27(26)35(32)30(29)31(36)25-18-10-5-11-19-25/h3-21H,2,22H2,1H3.
What are the key properties of ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate?
ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate is sourced from PubChem (CID 56931222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).