methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate

C17H16N2O3 — CID 21029858

IUPACmethyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cn2cc3ccccc3n2)c(OC)c1
InChIInChI=1S/C17H16N2O3/c1-21-16-9-12(17(20)22-2)7-8-14(16)11-19-10-13-5-3-4-6-15(13)18-19/h3-10H,11H2,1-2H3
InChIKeyJOTHNQKNXQVUPV-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate

methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate (PubChem CID 21029858) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate
PubChem CID21029858
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cn2cc3ccccc3n2)c(OC)c1
InChIInChI=1S/C17H16N2O3/c1-21-16-9-12(17(20)22-2)7-8-14(16)11-19-10-13-5-3-4-6-15(13)18-19/h3-10H,11H2,1-2H3
InChIKeyJOTHNQKNXQVUPV-UHFFFAOYSA-N
XLogP2.88
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate?
The IUPAC name of methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate (CID 21029858) is methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate?
The canonical SMILES for methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate is COC(=O)c1ccc(Cn2cc3ccccc3n2)c(OC)c1.
What is the InChIKey of methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate?
The InChIKey is JOTHNQKNXQVUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-21-16-9-12(17(20)22-2)7-8-14(16)11-19-10-13-5-3-4-6-15(13)18-19/h3-10H,11H2,1-2H3.
What are the key properties of methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate?
methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate has a molecular weight of 296.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate is sourced from PubChem (CID 21029858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).