5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole

C16H19ClN2O3 — CID 135273741

IUPAC5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole
SMILESClc1cc2cnn(C3CCCCO3)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C16H19ClN2O3/c17-13-7-11-9-18-19(16-3-1-2-5-21-16)14(11)8-15(13)22-12-4-6-20-10-12/h7-9,12,16H,1-6,10H2/t12-,16?/m0/s1
InChIKeyBJRKUACREKMSAH-HKALDPMFSA-N
MW322.79 g/mol
LogP3.56
Rot. Bonds3

About 5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole

5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole (PubChem CID 135273741) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole.

Molecular Properties

Compound Name5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole
PubChem CID135273741
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole
SMILESClc1cc2cnn(C3CCCCO3)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C16H19ClN2O3/c17-13-7-11-9-18-19(16-3-1-2-5-21-16)14(11)8-15(13)22-12-4-6-20-10-12/h7-9,12,16H,1-6,10H2/t12-,16?/m0/s1
InChIKeyBJRKUACREKMSAH-HKALDPMFSA-N
XLogP3.56
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole?
The IUPAC name of 5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole (CID 135273741) is 5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole.
What is the SMILES notation for 5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole?
The canonical SMILES for 5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole is Clc1cc2cnn(C3CCCCO3)c2cc1O[C@H]1CCOC1.
What is the InChIKey of 5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole?
The InChIKey is BJRKUACREKMSAH-HKALDPMFSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c17-13-7-11-9-18-19(16-3-1-2-5-21-16)14(11)8-15(13)22-12-4-6-20-10-12/h7-9,12,16H,1-6,10H2/t12-,16?/m0/s1.
What are the key properties of 5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole?
5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole has a molecular weight of 322.79 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(oxan-2-yl)-6-[(3S)-oxolan-3-yl]oxyindazole is sourced from PubChem (CID 135273741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).