methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate

C21H21N3O2 — CID 166067434

IUPACmethyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate
SMILESCOC(=O)c1cc(-c2cccc3[nH]nc(N)c23)ccc1C1=CCCCC1
InChIInChI=1S/C21H21N3O2/c1-26-21(25)17-12-14(10-11-15(17)13-6-3-2-4-7-13)16-8-5-9-18-19(16)20(22)24-23-18/h5-6,8-12H,2-4,7H2,1H3,(H3,22,23,24)
InChIKeyXPPYQNWXBGIQEQ-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.56
Rot. Bonds3

About methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate

methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate (PubChem CID 166067434) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate
PubChem CID166067434
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Namemethyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate
SMILESCOC(=O)c1cc(-c2cccc3[nH]nc(N)c23)ccc1C1=CCCCC1
InChIInChI=1S/C21H21N3O2/c1-26-21(25)17-12-14(10-11-15(17)13-6-3-2-4-7-13)16-8-5-9-18-19(16)20(22)24-23-18/h5-6,8-12H,2-4,7H2,1H3,(H3,22,23,24)
InChIKeyXPPYQNWXBGIQEQ-UHFFFAOYSA-N
XLogP4.56
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate?
The IUPAC name of methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate (CID 166067434) is methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate.
What is the SMILES notation for methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate?
The canonical SMILES for methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate is COC(=O)c1cc(-c2cccc3[nH]nc(N)c23)ccc1C1=CCCCC1.
What is the InChIKey of methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate?
The InChIKey is XPPYQNWXBGIQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-26-21(25)17-12-14(10-11-15(17)13-6-3-2-4-7-13)16-8-5-9-18-19(16)20(22)24-23-18/h5-6,8-12H,2-4,7H2,1H3,(H3,22,23,24).
What are the key properties of methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate?
methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate has a molecular weight of 347.42 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-amino-1H-indazol-4-yl)-2-(cyclohexen-1-yl)benzoate is sourced from PubChem (CID 166067434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).