methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate

C11H10ClIN2O2 — CID 124650209

IUPACmethyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate
SMILESCOC(=O)[C@H](C)n1nc(I)c2cc(Cl)ccc21
InChIInChI=1S/C11H10ClIN2O2/c1-6(11(16)17-2)15-9-4-3-7(12)5-8(9)10(13)14-15/h3-6H,1-2H3/t6-/m0/s1
InChIKeyLBANNIJDLBWIDC-LURJTMIESA-N
MW364.57 g/mol
LogP3.03
Rot. Bonds2

About methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate

methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate (PubChem CID 124650209) has the molecular formula C11H10ClIN2O2 and a molecular weight of 364.57 g/mol. Its IUPAC name is methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate
PubChem CID124650209
Molecular FormulaC11H10ClIN2O2
Molecular Weight364.57 g/mol
Exact Mass363.95
IUPAC Namemethyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate
SMILESCOC(=O)[C@H](C)n1nc(I)c2cc(Cl)ccc21
InChIInChI=1S/C11H10ClIN2O2/c1-6(11(16)17-2)15-9-4-3-7(12)5-8(9)10(13)14-15/h3-6H,1-2H3/t6-/m0/s1
InChIKeyLBANNIJDLBWIDC-LURJTMIESA-N
XLogP3.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate (CID 124650209) is methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate is COC(=O)[C@H](C)n1nc(I)c2cc(Cl)ccc21.
What is the InChIKey of methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate?
The InChIKey is LBANNIJDLBWIDC-LURJTMIESA-N. The full InChI is InChI=1S/C11H10ClIN2O2/c1-6(11(16)17-2)15-9-4-3-7(12)5-8(9)10(13)14-15/h3-6H,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate?
methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate has a molecular weight of 364.57 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(5-chloro-3-iodoindazol-1-yl)propanoate is sourced from PubChem (CID 124650209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).