1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate

C24H19N3O3 — CID 67484160

IUPAC1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate
SMILESCC(OC(=O)c1cccc(-n2cnc3cc(-c4ccoc4)ccc32)c1)c1ccc[nH]1
InChIInChI=1S/C24H19N3O3/c1-16(21-6-3-10-25-21)30-24(28)18-4-2-5-20(12-18)27-15-26-22-13-17(7-8-23(22)27)19-9-11-29-14-19/h2-16,25H,1H3
InChIKeyYJDPTCRHSNHIKZ-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.53
Rot. Bonds5

About 1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate

1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate (PubChem CID 67484160) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate.

Molecular Properties

Compound Name1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate
PubChem CID67484160
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate
SMILESCC(OC(=O)c1cccc(-n2cnc3cc(-c4ccoc4)ccc32)c1)c1ccc[nH]1
InChIInChI=1S/C24H19N3O3/c1-16(21-6-3-10-25-21)30-24(28)18-4-2-5-20(12-18)27-15-26-22-13-17(7-8-23(22)27)19-9-11-29-14-19/h2-16,25H,1H3
InChIKeyYJDPTCRHSNHIKZ-UHFFFAOYSA-N
XLogP5.53
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate?
The IUPAC name of 1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate (CID 67484160) is 1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate.
What is the SMILES notation for 1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate?
The canonical SMILES for 1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate is CC(OC(=O)c1cccc(-n2cnc3cc(-c4ccoc4)ccc32)c1)c1ccc[nH]1.
What is the InChIKey of 1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate?
The InChIKey is YJDPTCRHSNHIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-16(21-6-3-10-25-21)30-24(28)18-4-2-5-20(12-18)27-15-26-22-13-17(7-8-23(22)27)19-9-11-29-14-19/h2-16,25H,1H3.
What are the key properties of 1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate?
1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate has a molecular weight of 397.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate is sourced from PubChem (CID 67484160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).