4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol

C21H19N5O — CID 135587955

IUPAC4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1CCc1c[nH]c2ccccc12
InChIInChI=1S/C21H19N5O/c22-20-19(21-24-16-7-3-4-8-17(16)25-21)18(27)12-26(20)10-9-13-11-23-15-6-2-1-5-14(13)15/h1-8,11,22-23,27H,9-10,12H2,(H,24,25)/b22-20-
InChIKeyFFRCJTCAAIIDAM-XDOYNYLZSA-N
MW357.42 g/mol
LogP3.85
Rot. Bonds4

About 4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol

4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol (PubChem CID 135587955) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
PubChem CID135587955
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1CCc1c[nH]c2ccccc12
InChIInChI=1S/C21H19N5O/c22-20-19(21-24-16-7-3-4-8-17(16)25-21)18(27)12-26(20)10-9-13-11-23-15-6-2-1-5-14(13)15/h1-8,11,22-23,27H,9-10,12H2,(H,24,25)/b22-20-
InChIKeyFFRCJTCAAIIDAM-XDOYNYLZSA-N
XLogP3.85
TPSA91.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
CID 136723835
5-imino-1-[2-(1H-indol-3-yl)ethyl]-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136723963
4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 135649218
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
CID 136725434
4-(1H-benzimidazol-2-yl)-5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-3-ol
CID 136724087
4-(1H-benzimidazol-2-yl)-5-imino-1-(1H-pyrazol-4-yl)-2H-pyrrol-3-ol
CID 136608725
1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724032
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol
CID 135897623
4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol
CID 135493443
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724108
4-(1H-benzimidazol-2-yl)-1-[(2S)-heptan-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136847222

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol (CID 135587955) is 4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1CCc1c[nH]c2ccccc12.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol?
The InChIKey is FFRCJTCAAIIDAM-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H19N5O/c22-20-19(21-24-16-7-3-4-8-17(16)25-21)18(27)12-26(20)10-9-13-11-23-15-6-2-1-5-14(13)15/h1-8,11,22-23,27H,9-10,12H2,(H,24,25)/b22-20-.
What are the key properties of 4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol?
4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol has a molecular weight of 357.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135587955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).