methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate

C19H20FN3O2 — CID 134584388

IUPACmethyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc3cnn(C(C)C)c3c2)c(F)c1
InChIInChI=1S/C19H20FN3O2/c1-12(2)23-18-9-16(7-6-15(18)11-22-23)21-10-14-5-4-13(8-17(14)20)19(24)25-3/h4-9,11-12,21H,10H2,1-3H3
InChIKeyGBCRNKVAJIHOHW-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.16
Rot. Bonds5

About methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate

methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate (PubChem CID 134584388) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
PubChem CID134584388
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Namemethyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc3cnn(C(C)C)c3c2)c(F)c1
InChIInChI=1S/C19H20FN3O2/c1-12(2)23-18-9-16(7-6-15(18)11-22-23)21-10-14-5-4-13(8-17(14)20)19(24)25-3/h4-9,11-12,21H,10H2,1-3H3
InChIKeyGBCRNKVAJIHOHW-UHFFFAOYSA-N
XLogP4.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate (CID 134584388) is methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNc2ccc3cnn(C(C)C)c3c2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate?
The InChIKey is GBCRNKVAJIHOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-12(2)23-18-9-16(7-6-15(18)11-22-23)21-10-14-5-4-13(8-17(14)20)19(24)25-3/h4-9,11-12,21H,10H2,1-3H3.
What are the key properties of methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate?
methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate has a molecular weight of 341.39 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate is sourced from PubChem (CID 134584388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).