methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate

C21H21FN4O2 — CID 118251582

IUPACmethyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(cnn2Cc2cc(F)cc3cnn(CC(C)C)c23)c1
InChIInChI=1S/C21H21FN4O2/c1-13(2)11-26-20-16(10-24-26)7-18(22)8-17(20)12-25-19-5-4-14(21(27)28-3)6-15(19)9-23-25/h4-10,13H,11-12H2,1-3H3
InChIKeyYGNFEEHYJVBOAI-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.02
Rot. Bonds5

About methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate

methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate (PubChem CID 118251582) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate
PubChem CID118251582
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Namemethyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(cnn2Cc2cc(F)cc3cnn(CC(C)C)c23)c1
InChIInChI=1S/C21H21FN4O2/c1-13(2)11-26-20-16(10-24-26)7-18(22)8-17(20)12-25-19-5-4-14(21(27)28-3)6-15(19)9-23-25/h4-10,13H,11-12H2,1-3H3
InChIKeyYGNFEEHYJVBOAI-UHFFFAOYSA-N
XLogP4.02
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate?
The IUPAC name of methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate (CID 118251582) is methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate.
What is the SMILES notation for methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate?
The canonical SMILES for methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate is COC(=O)c1ccc2c(cnn2Cc2cc(F)cc3cnn(CC(C)C)c23)c1.
What is the InChIKey of methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate?
The InChIKey is YGNFEEHYJVBOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13(2)11-26-20-16(10-24-26)7-18(22)8-17(20)12-25-19-5-4-14(21(27)28-3)6-15(19)9-23-25/h4-10,13H,11-12H2,1-3H3.
What are the key properties of methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate?
methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-fluoro-1-(2-methylpropyl)indazol-7-yl]methyl]indazole-5-carboxylate is sourced from PubChem (CID 118251582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).