methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate

C15H17IN2O4 — CID 118322422

IUPACmethyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(I)nn2CC(=O)OC(C)(C)C
InChIInChI=1S/C15H17IN2O4/c1-15(2,3)22-12(19)8-18-11-6-5-9(14(20)21-4)7-10(11)13(16)17-18/h5-7H,8H2,1-4H3
InChIKeyFSNDHDGUADATJL-UHFFFAOYSA-N
MW416.22 g/mol
LogP2.77
Rot. Bonds3

About methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate

methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate (PubChem CID 118322422) has the molecular formula C15H17IN2O4 and a molecular weight of 416.22 g/mol. Its IUPAC name is methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
PubChem CID118322422
Molecular FormulaC15H17IN2O4
Molecular Weight416.22 g/mol
Exact Mass416.02
IUPAC Namemethyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(I)nn2CC(=O)OC(C)(C)C
InChIInChI=1S/C15H17IN2O4/c1-15(2,3)22-12(19)8-18-11-6-5-9(14(20)21-4)7-10(11)13(16)17-18/h5-7H,8H2,1-4H3
InChIKeyFSNDHDGUADATJL-UHFFFAOYSA-N
XLogP2.77
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate?
The IUPAC name of methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate (CID 118322422) is methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate.
What is the SMILES notation for methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate?
The canonical SMILES for methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate is COC(=O)c1ccc2c(c1)c(I)nn2CC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate?
The InChIKey is FSNDHDGUADATJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O4/c1-15(2,3)22-12(19)8-18-11-6-5-9(14(20)21-4)7-10(11)13(16)17-18/h5-7H,8H2,1-4H3.
What are the key properties of methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate?
methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate has a molecular weight of 416.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate is sourced from PubChem (CID 118322422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).