methyl (2S)-2-(indazole-1-carbonylamino)propanoate

C12H13N3O3 — CID 95055726

IUPACmethyl (2S)-2-(indazole-1-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)n1ncc2ccccc21
InChIInChI=1S/C12H13N3O3/c1-8(11(16)18-2)14-12(17)15-10-6-4-3-5-9(10)7-13-15/h3-8H,1-2H3,(H,14,17)/t8-/m0/s1
InChIKeyIFFHBJIXJDJSCR-QMMMGPOBSA-N
MW247.25 g/mol
LogP1.16
Rot. Bonds2

About methyl (2S)-2-(indazole-1-carbonylamino)propanoate

methyl (2S)-2-(indazole-1-carbonylamino)propanoate (PubChem CID 95055726) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl (2S)-2-(indazole-1-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(indazole-1-carbonylamino)propanoate
PubChem CID95055726
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl (2S)-2-(indazole-1-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)n1ncc2ccccc21
InChIInChI=1S/C12H13N3O3/c1-8(11(16)18-2)14-12(17)15-10-6-4-3-5-9(10)7-13-15/h3-8H,1-2H3,(H,14,17)/t8-/m0/s1
InChIKeyIFFHBJIXJDJSCR-QMMMGPOBSA-N
XLogP1.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(indazole-1-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-(indazole-1-carbonylamino)propanoate (CID 95055726) is methyl (2S)-2-(indazole-1-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(indazole-1-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(indazole-1-carbonylamino)propanoate is COC(=O)[C@H](C)NC(=O)n1ncc2ccccc21.
What is the InChIKey of methyl (2S)-2-(indazole-1-carbonylamino)propanoate?
The InChIKey is IFFHBJIXJDJSCR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(11(16)18-2)14-12(17)15-10-6-4-3-5-9(10)7-13-15/h3-8H,1-2H3,(H,14,17)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(indazole-1-carbonylamino)propanoate?
methyl (2S)-2-(indazole-1-carbonylamino)propanoate has a molecular weight of 247.25 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(indazole-1-carbonylamino)propanoate is sourced from PubChem (CID 95055726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).