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

C24H26ClN3O5 — CID 175706680

IUPAC[3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate
SMILESCNC(=O)OC1CC(Oc2cc(-c3ccc(O)cc3Cl)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C24H26ClN3O5/c1-26-24(30)33-17-11-16(12-17)32-22-9-14(18-6-5-15(29)10-20(18)25)8-21-19(22)13-27-28(21)23-4-2-3-7-31-23/h5-6,8-10,13,16-17,23,29H,2-4,7,11-12H2,1H3,(H,26,30)
InChIKeyQILJTDPGYREXPS-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.03
Rot. Bonds5

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

[3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate (PubChem CID 175706680) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is [3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate
PubChem CID175706680
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name[3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate
SMILESCNC(=O)OC1CC(Oc2cc(-c3ccc(O)cc3Cl)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C24H26ClN3O5/c1-26-24(30)33-17-11-16(12-17)32-22-9-14(18-6-5-15(29)10-20(18)25)8-21-19(22)13-27-28(21)23-4-2-3-7-31-23/h5-6,8-10,13,16-17,23,29H,2-4,7,11-12H2,1H3,(H,26,30)
InChIKeyQILJTDPGYREXPS-UHFFFAOYSA-N
XLogP5.03
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate?
The IUPAC name of [3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate (CID 175706680) is [3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate.
What is the SMILES notation for [3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate?
The canonical SMILES for [3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate is CNC(=O)OC1CC(Oc2cc(-c3ccc(O)cc3Cl)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of [3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate?
The InChIKey is QILJTDPGYREXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-26-24(30)33-17-11-16(12-17)32-22-9-14(18-6-5-15(29)10-20(18)25)8-21-19(22)13-27-28(21)23-4-2-3-7-31-23/h5-6,8-10,13,16-17,23,29H,2-4,7,11-12H2,1H3,(H,26,30).
What are the key properties of [3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate?
[3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate has a molecular weight of 471.94 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(2-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl] N-methylcarbamate is sourced from PubChem (CID 175706680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).