tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate

C29H36FN3O5 — CID 162517311

IUPACtert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCCc1cc(O)c(F)cc1-c1cc(OCC2CN(C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C29H36FN3O5/c1-5-19-11-25(34)23(30)13-21(19)20-10-24-22(14-31-33(24)27-8-6-7-9-36-27)26(12-20)37-17-18-15-32(16-18)28(35)38-29(2,3)4/h10-14,18,27,34H,5-9,15-17H2,1-4H3
InChIKeyYXJWIGCEAIBUCD-UHFFFAOYSA-N
MW525.62 g/mol
LogP6.06
Rot. Bonds6

About tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 162517311) has the molecular formula C29H36FN3O5 and a molecular weight of 525.62 g/mol. Its IUPAC name is tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID162517311
Molecular FormulaC29H36FN3O5
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Nametert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCCc1cc(O)c(F)cc1-c1cc(OCC2CN(C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C29H36FN3O5/c1-5-19-11-25(34)23(30)13-21(19)20-10-24-22(14-31-33(24)27-8-6-7-9-36-27)26(12-20)37-17-18-15-32(16-18)28(35)38-29(2,3)4/h10-14,18,27,34H,5-9,15-17H2,1-4H3
InChIKeyYXJWIGCEAIBUCD-UHFFFAOYSA-N
XLogP6.06
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate (CID 162517311) is tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate is CCc1cc(O)c(F)cc1-c1cc(OCC2CN(C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1.
What is the InChIKey of tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is YXJWIGCEAIBUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5/c1-5-19-11-25(34)23(30)13-21(19)20-10-24-22(14-31-33(24)27-8-6-7-9-36-27)26(12-20)37-17-18-15-32(16-18)28(35)38-29(2,3)4/h10-14,18,27,34H,5-9,15-17H2,1-4H3.
What are the key properties of tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 525.62 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 162517311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).