ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate

C18H21N3O3 — CID 20892303

IUPACethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1
InChIInChI=1S/C18H21N3O3/c1-2-24-18(23)13-7-5-8-15(10-13)19-17(22)12-21-11-14-6-3-4-9-16(14)20-21/h5,7-8,10-11H,2-4,6,9,12H2,1H3,(H,19,22)
InChIKeyCBZPKJSGKMAZTM-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.58
Rot. Bonds5

About ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate

ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate (PubChem CID 20892303) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
PubChem CID20892303
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1
InChIInChI=1S/C18H21N3O3/c1-2-24-18(23)13-7-5-8-15(10-13)19-17(22)12-21-11-14-6-3-4-9-16(14)20-21/h5,7-8,10-11H,2-4,6,9,12H2,1H3,(H,19,22)
InChIKeyCBZPKJSGKMAZTM-UHFFFAOYSA-N
XLogP2.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate (CID 20892303) is ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1.
What is the InChIKey of ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
The InChIKey is CBZPKJSGKMAZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-24-18(23)13-7-5-8-15(10-13)19-17(22)12-21-11-14-6-3-4-9-16(14)20-21/h5,7-8,10-11H,2-4,6,9,12H2,1H3,(H,19,22).
What are the key properties of ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 20892303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).