methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate

C21H20FN3O4 — CID 58574113

IUPACmethyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)N3CCCC3)c(F)c2)c2cn(C)nc2c1
InChIInChI=1S/C21H20FN3O4/c1-24-12-16-18(23-24)9-13(21(27)28-2)10-19(16)29-14-5-6-15(17(22)11-14)20(26)25-7-3-4-8-25/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyASSZFDWAPZYCFS-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.53
Rot. Bonds4

About methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate

methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate (PubChem CID 58574113) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate
PubChem CID58574113
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Namemethyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)N3CCCC3)c(F)c2)c2cn(C)nc2c1
InChIInChI=1S/C21H20FN3O4/c1-24-12-16-18(23-24)9-13(21(27)28-2)10-19(16)29-14-5-6-15(17(22)11-14)20(26)25-7-3-4-8-25/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyASSZFDWAPZYCFS-UHFFFAOYSA-N
XLogP3.53
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate?
The IUPAC name of methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate (CID 58574113) is methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate.
What is the SMILES notation for methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate?
The canonical SMILES for methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate is COC(=O)c1cc(Oc2ccc(C(=O)N3CCCC3)c(F)c2)c2cn(C)nc2c1.
What is the InChIKey of methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate?
The InChIKey is ASSZFDWAPZYCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-24-12-16-18(23-24)9-13(21(27)28-2)10-19(16)29-14-5-6-15(17(22)11-14)20(26)25-7-3-4-8-25/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate?
methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-2-methylindazole-6-carboxylate is sourced from PubChem (CID 58574113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).