methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate

C17H17N3O3 — CID 22061039

IUPACmethyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(Cn2ncc3ccc(N)cc32)c1OC
InChIInChI=1S/C17H17N3O3/c1-22-16-12(4-3-5-14(16)17(21)23-2)10-20-15-8-13(18)7-6-11(15)9-19-20/h3-9H,10,18H2,1-2H3
InChIKeyMBZVGFCKMIKVDM-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.46
Rot. Bonds4

About methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate

methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate (PubChem CID 22061039) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate
PubChem CID22061039
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(Cn2ncc3ccc(N)cc32)c1OC
InChIInChI=1S/C17H17N3O3/c1-22-16-12(4-3-5-14(16)17(21)23-2)10-20-15-8-13(18)7-6-11(15)9-19-20/h3-9H,10,18H2,1-2H3
InChIKeyMBZVGFCKMIKVDM-UHFFFAOYSA-N
XLogP2.46
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate (CID 22061039) is methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate is COC(=O)c1cccc(Cn2ncc3ccc(N)cc32)c1OC.
What is the InChIKey of methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate?
The InChIKey is MBZVGFCKMIKVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-22-16-12(4-3-5-14(16)17(21)23-2)10-20-15-8-13(18)7-6-11(15)9-19-20/h3-9H,10,18H2,1-2H3.
What are the key properties of methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate?
methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate has a molecular weight of 311.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-aminoindazol-1-yl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 22061039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).