(1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate

C15H13N3O3 — CID 90538033

IUPAC(1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate
SMILESCn1cnc2cc(OC(=O)COc3cccnc3)ccc21
InChIInChI=1S/C15H13N3O3/c1-18-10-17-13-7-11(4-5-14(13)18)21-15(19)9-20-12-3-2-6-16-8-12/h2-8,10H,9H2,1H3
InChIKeyPJBLQNALSPJPPP-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.95
Rot. Bonds4

About (1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate

(1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate (PubChem CID 90538033) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate
PubChem CID90538033
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name(1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate
SMILESCn1cnc2cc(OC(=O)COc3cccnc3)ccc21
InChIInChI=1S/C15H13N3O3/c1-18-10-17-13-7-11(4-5-14(13)18)21-15(19)9-20-12-3-2-6-16-8-12/h2-8,10H,9H2,1H3
InChIKeyPJBLQNALSPJPPP-UHFFFAOYSA-N
XLogP1.95
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate (CID 90538033) is (1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate is Cn1cnc2cc(OC(=O)COc3cccnc3)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate?
The InChIKey is PJBLQNALSPJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-18-10-17-13-7-11(4-5-14(13)18)21-15(19)9-20-12-3-2-6-16-8-12/h2-8,10H,9H2,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate?
(1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate has a molecular weight of 283.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 2-pyridin-3-yloxyacetate is sourced from PubChem (CID 90538033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).