6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole

C22H23N3O2 — CID 167708279

IUPAC6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole
SMILESCn1nc(OCC2CCOC2)c2ccc(CC3=NCc4ccccc43)cc21
InChIInChI=1S/C22H23N3O2/c1-25-21-11-15(10-20-18-5-3-2-4-17(18)12-23-20)6-7-19(21)22(24-25)27-14-16-8-9-26-13-16/h2-7,11,16H,8-10,12-14H2,1H3
InChIKeyZLBDIBXJWWBBIZ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.53
Rot. Bonds5

About 6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole

6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole (PubChem CID 167708279) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole.

Molecular Properties

Compound Name6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole
PubChem CID167708279
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole
SMILESCn1nc(OCC2CCOC2)c2ccc(CC3=NCc4ccccc43)cc21
InChIInChI=1S/C22H23N3O2/c1-25-21-11-15(10-20-18-5-3-2-4-17(18)12-23-20)6-7-19(21)22(24-25)27-14-16-8-9-26-13-16/h2-7,11,16H,8-10,12-14H2,1H3
InChIKeyZLBDIBXJWWBBIZ-UHFFFAOYSA-N
XLogP3.53
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole?
The IUPAC name of 6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole (CID 167708279) is 6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole.
What is the SMILES notation for 6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole?
The canonical SMILES for 6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole is Cn1nc(OCC2CCOC2)c2ccc(CC3=NCc4ccccc43)cc21.
What is the InChIKey of 6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole?
The InChIKey is ZLBDIBXJWWBBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-25-21-11-15(10-20-18-5-3-2-4-17(18)12-23-20)6-7-19(21)22(24-25)27-14-16-8-9-26-13-16/h2-7,11,16H,8-10,12-14H2,1H3.
What are the key properties of 6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole?
6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole has a molecular weight of 361.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3H-isoindol-1-ylmethyl)-1-methyl-3-(oxolan-3-ylmethoxy)indazole is sourced from PubChem (CID 167708279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).