tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate

C29H36ClN3O5 — CID 137471165

IUPACtert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C29H36ClN3O5/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3
InChIKeyONPLXQPXQCAJIA-UHFFFAOYSA-N
MW542.08 g/mol
LogP6.79
Rot. Bonds5

About tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate

tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate (PubChem CID 137471165) has the molecular formula C29H36ClN3O5 and a molecular weight of 542.08 g/mol. Its IUPAC name is tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
PubChem CID137471165
Molecular FormulaC29H36ClN3O5
Molecular Weight542.08 g/mol
Exact Mass541.23
IUPAC Nametert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C29H36ClN3O5/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3
InChIKeyONPLXQPXQCAJIA-UHFFFAOYSA-N
XLogP6.79
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate (CID 137471165) is tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate?
The InChIKey is ONPLXQPXQCAJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O5/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate has a molecular weight of 542.08 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 137471165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).