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Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate

C27H32ClN3O5 — CID 162752504

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C27H32ClN3O5/c1-27(2,3)36-26(33)30-18-13-19(14-18)35-24-12-17(16-7-8-23(32)21(28)10-16)11-22-20(24)15-29-31(22)25-6-4-5-9-34-25/h7-8,10-12,15,18-19,25,32H,4-6,9,13-14H2,1-3H3,(H,30,33)
InChIKeyJDOZLJDOUYKMSI-UHFFFAOYSA-N
MW514.02 g/mol
LogP6.20
Rot. Bonds5

About Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate

Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate (PubChem CID 162752504) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
PubChem CID162752504
Molecular FormulaC27H32ClN3O5
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC Nametert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C27H32ClN3O5/c1-27(2,3)36-26(33)30-18-13-19(14-18)35-24-12-17(16-7-8-23(32)21(28)10-16)11-22-20(24)15-29-31(22)25-6-4-5-9-34-25/h7-8,10-12,15,18-19,25,32H,4-6,9,13-14H2,1-3H3,(H,30,33)
InChIKeyJDOZLJDOUYKMSI-UHFFFAOYSA-N
XLogP6.20
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The IUPAC name of Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate (CID 162752504) is tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate.
What is the SMILES notation for Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The canonical SMILES for Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The InChIKey is JDOZLJDOUYKMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c1-27(2,3)36-26(33)30-18-13-19(14-18)35-24-12-17(16-7-8-23(32)21(28)10-16)11-22-20(24)15-29-31(22)25-6-4-5-9-34-25/h7-8,10-12,15,18-19,25,32H,4-6,9,13-14H2,1-3H3,(H,30,33).
What are the key properties of Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate has a molecular weight of 514.02 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate is sourced from PubChem (CID 162752504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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