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

C18H21N3O3 — CID 5308797

IUPACmethyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cc2c(n1)CCC(C)C2
InChIInChI=1S/C18H21N3O3/c1-12-7-8-15-13(9-12)10-21(20-15)11-17(22)19-16-6-4-3-5-14(16)18(23)24-2/h3-6,10,12H,7-9,11H2,1-2H3,(H,19,22)
InChIKeyLRIBFQFIXZDEIU-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.43
Rot. Bonds4

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

methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate (PubChem CID 5308797) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
PubChem CID5308797
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cc2c(n1)CCC(C)C2
InChIInChI=1S/C18H21N3O3/c1-12-7-8-15-13(9-12)10-21(20-15)11-17(22)19-16-6-4-3-5-14(16)18(23)24-2/h3-6,10,12H,7-9,11H2,1-2H3,(H,19,22)
InChIKeyLRIBFQFIXZDEIU-UHFFFAOYSA-N
XLogP2.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate (CID 5308797) is methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1cc2c(n1)CCC(C)C2.
What is the InChIKey of methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
The InChIKey is LRIBFQFIXZDEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-7-8-15-13(9-12)10-21(20-15)11-17(22)19-16-6-4-3-5-14(16)18(23)24-2/h3-6,10,12H,7-9,11H2,1-2H3,(H,19,22).
What are the key properties of methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate?
methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 5308797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).