ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate

C16H21N3O2 — CID 57481633

IUPACethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate
SMILESCCOC(=O)Cc1nn(CC2CN(C)C2)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-3-21-16(20)8-14-13-6-4-5-7-15(13)19(17-14)11-12-9-18(2)10-12/h4-7,12H,3,8-11H2,1-2H3
InChIKeyHNZIPNWJOBSUHQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.70
Rot. Bonds5

About ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate

ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate (PubChem CID 57481633) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate
PubChem CID57481633
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate
SMILESCCOC(=O)Cc1nn(CC2CN(C)C2)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-3-21-16(20)8-14-13-6-4-5-7-15(13)19(17-14)11-12-9-18(2)10-12/h4-7,12H,3,8-11H2,1-2H3
InChIKeyHNZIPNWJOBSUHQ-UHFFFAOYSA-N
XLogP1.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate (CID 57481633) is ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate is CCOC(=O)Cc1nn(CC2CN(C)C2)c2ccccc12.
What is the InChIKey of ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate?
The InChIKey is HNZIPNWJOBSUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-21-16(20)8-14-13-6-4-5-7-15(13)19(17-14)11-12-9-18(2)10-12/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate?
ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate has a molecular weight of 287.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(1-methylazetidin-3-yl)methyl]indazol-3-yl]acetate is sourced from PubChem (CID 57481633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).