ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate

C26H28ClN3O2 — CID 155133951

IUPACethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21
InChIInChI=1S/C26H28ClN3O2/c1-2-32-25(31)15-30-24-11-21(5-3-18(24)14-28-30)29-23-6-4-19(10-22(23)27)26-12-16-7-17(13-26)9-20(26)8-16/h3-6,10-11,14,16-17,20,29H,2,7-9,12-13,15H2,1H3
InChIKeyQOKAGAFWUGMEOQ-UHFFFAOYSA-N
MW449.98 g/mol
LogP6.07
Rot. Bonds6

About ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate

ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate (PubChem CID 155133951) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate
PubChem CID155133951
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Nameethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21
InChIInChI=1S/C26H28ClN3O2/c1-2-32-25(31)15-30-24-11-21(5-3-18(24)14-28-30)29-23-6-4-19(10-22(23)27)26-12-16-7-17(13-26)9-20(26)8-16/h3-6,10-11,14,16-17,20,29H,2,7-9,12-13,15H2,1H3
InChIKeyQOKAGAFWUGMEOQ-UHFFFAOYSA-N
XLogP6.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate (CID 155133951) is ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate is CCOC(=O)Cn1ncc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21.
What is the InChIKey of ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate?
The InChIKey is QOKAGAFWUGMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-2-32-25(31)15-30-24-11-21(5-3-18(24)14-28-30)29-23-6-4-19(10-22(23)27)26-12-16-7-17(13-26)9-20(26)8-16/h3-6,10-11,14,16-17,20,29H,2,7-9,12-13,15H2,1H3.
What are the key properties of ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate?
ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate has a molecular weight of 449.98 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetate is sourced from PubChem (CID 155133951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).