3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate

C19H19IN2O3 — CID 170695885

IUPAC3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate
SMILESO=C(COc1nn(Cc2ccccc2)c2ccccc12)OCCCI
InChIInChI=1S/C19H19IN2O3/c20-11-6-12-24-18(23)14-25-19-16-9-4-5-10-17(16)22(21-19)13-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyYGDPHQOBNAPPLP-UHFFFAOYSA-N
MW450.28 g/mol
LogP3.83
Rot. Bonds8

About 3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate

3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate (PubChem CID 170695885) has the molecular formula C19H19IN2O3 and a molecular weight of 450.28 g/mol. Its IUPAC name is 3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate.

Molecular Properties

Compound Name3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate
PubChem CID170695885
Molecular FormulaC19H19IN2O3
Molecular Weight450.28 g/mol
Exact Mass450.04
IUPAC Name3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate
SMILESO=C(COc1nn(Cc2ccccc2)c2ccccc12)OCCCI
InChIInChI=1S/C19H19IN2O3/c20-11-6-12-24-18(23)14-25-19-16-9-4-5-10-17(16)22(21-19)13-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyYGDPHQOBNAPPLP-UHFFFAOYSA-N
XLogP3.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate?
The IUPAC name of 3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate (CID 170695885) is 3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate.
What is the SMILES notation for 3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate?
The canonical SMILES for 3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate is O=C(COc1nn(Cc2ccccc2)c2ccccc12)OCCCI.
What is the InChIKey of 3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate?
The InChIKey is YGDPHQOBNAPPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN2O3/c20-11-6-12-24-18(23)14-25-19-16-9-4-5-10-17(16)22(21-19)13-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2.
What are the key properties of 3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate?
3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate has a molecular weight of 450.28 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropyl 2-(1-benzylindazol-3-yl)oxyacetate is sourced from PubChem (CID 170695885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).