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

C21H21FN4O — CID 136723717

IUPAC4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3n2CC)=C(O)CN1CCc1ccc(F)cc1
InChIInChI=1S/C21H21FN4O/c1-2-26-17-6-4-3-5-16(17)24-21(26)19-18(27)13-25(20(19)23)12-11-14-7-9-15(22)10-8-14/h3-10,23,27H,2,11-13H2,1H3/b23-20-
InChIKeyCTFBONTXIDDRDO-ATJXCDBQSA-N
MW364.42 g/mol
LogP4.00
Rot. Bonds5

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

4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 136723717) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
PubChem CID136723717
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3n2CC)=C(O)CN1CCc1ccc(F)cc1
InChIInChI=1S/C21H21FN4O/c1-2-26-17-6-4-3-5-16(17)24-21(26)19-18(27)13-25(20(19)23)12-11-14-7-9-15(22)10-8-14/h3-10,23,27H,2,11-13H2,1H3/b23-20-
InChIKeyCTFBONTXIDDRDO-ATJXCDBQSA-N
XLogP4.00
TPSA65.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol (CID 136723717) is 4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3n2CC)=C(O)CN1CCc1ccc(F)cc1.
What is the InChIKey of 4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is CTFBONTXIDDRDO-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-2-26-17-6-4-3-5-16(17)24-21(26)19-18(27)13-25(20(19)23)12-11-14-7-9-15(22)10-8-14/h3-10,23,27H,2,11-13H2,1H3/b23-20-.
What are the key properties of 4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol?
4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 364.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylbenzimidazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136723717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).