3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole

C43H45N6O2+ — CID 59071146

IUPAC3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole
SMILESCCN1C(=CC=Cc2n(CC)c3cc4c(ccn4C)cc3[n+]2CCOc2ccccc2)N(CCOc2ccccc2)c2cc3ccn(C)c3cc21
InChIInChI=1S/C43H45N6O2/c1-5-46-40-30-36-32(20-22-44(36)3)28-38(40)48(24-26-50-34-14-9-7-10-15-34)42(46)18-13-19-43-47(6-2)41-31-37-33(21-23-45(37)4)29-39(41)49(43)25-27-51-35-16-11-8-12-17-35/h7-23,28-31H,5-6,24-27H2,1-4H3/q+1
InChIKeyPMFZYYYINDEWAP-UHFFFAOYSA-N
MW677.87 g/mol
LogP8.29
Rot. Bonds12

About 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole

3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole (PubChem CID 59071146) has the molecular formula C43H45N6O2+ and a molecular weight of 677.87 g/mol. Its IUPAC name is 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole.

Molecular Properties

Compound Name3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole
PubChem CID59071146
Molecular FormulaC43H45N6O2+
Molecular Weight677.87 g/mol
Exact Mass677.36
IUPAC Name3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole
SMILESCCN1C(=CC=Cc2n(CC)c3cc4c(ccn4C)cc3[n+]2CCOc2ccccc2)N(CCOc2ccccc2)c2cc3ccn(C)c3cc21
InChIInChI=1S/C43H45N6O2/c1-5-46-40-30-36-32(20-22-44(36)3)28-38(40)48(24-26-50-34-14-9-7-10-15-34)42(46)18-13-19-43-47(6-2)41-31-37-33(21-23-45(37)4)29-39(41)49(43)25-27-51-35-16-11-8-12-17-35/h7-23,28-31H,5-6,24-27H2,1-4H3/q+1
InChIKeyPMFZYYYINDEWAP-UHFFFAOYSA-N
XLogP8.29
TPSA43.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

1-Benzyl-2-[4-[2-(2-phenylimidazol-1-yl)ethoxy]phenyl]benzimidazole
CID 90644532
2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole
CID 15291583
N-methyl-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]-N-[3-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]propan-1-amine
CID 56671938
2-benzyl-3-(3-ethoxypropyl)-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine
CID 25198677
2-(4-ethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 90682050
2,6-Bis(3-ethoxyphenyl)-1,7-dipropylimidazo[4,5-f]benzimidazole
CID 168276879
US10202370, Example 016
CID 90465929
4-[(E)-{[1-(2-methoxyphenyl)-1H-1,3-benzodiazol-5-yl]imino}methyl]-N,N-dimethylaniline
CID 1223250
2-(4-Fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine
CID 90764827
2-(2-Fluoro-4-methoxyphenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine
CID 91412115
2-(4-Fluoro-3-methoxyphenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine
CID 91432466
1-Benzyl-2-(4-fluorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzimidazol-4-amine
CID 91444450

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole?
The IUPAC name of 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole (CID 59071146) is 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole.
What is the SMILES notation for 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole?
The canonical SMILES for 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole is CCN1C(=CC=Cc2n(CC)c3cc4c(ccn4C)cc3[n+]2CCOc2ccccc2)N(CCOc2ccccc2)c2cc3ccn(C)c3cc21.
What is the InChIKey of 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole?
The InChIKey is PMFZYYYINDEWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N6O2/c1-5-46-40-30-36-32(20-22-44(36)3)28-38(40)48(24-26-50-34-14-9-7-10-15-34)42(46)18-13-19-43-47(6-2)41-31-37-33(21-23-45(37)4)29-39(41)49(43)25-27-51-35-16-11-8-12-17-35/h7-23,28-31H,5-6,24-27H2,1-4H3/q+1.
What are the key properties of 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole?
3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole has a molecular weight of 677.87 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-[3-ethyl-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-(2-phenoxyethyl)pyrrolo[3,2-f]benzimidazole is sourced from PubChem (CID 59071146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).