ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate

C15H17IN2O3 — CID 165127694

IUPACethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(I)nn2C1CCCCO1
InChIInChI=1S/C15H17IN2O3/c1-2-20-15(19)10-6-7-12-11(9-10)14(16)17-18(12)13-5-3-4-8-21-13/h6-7,9,13H,2-5,8H2,1H3
InChIKeyGFKASPVODBYKDJ-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.52
Rot. Bonds3

About ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate

ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate (PubChem CID 165127694) has the molecular formula C15H17IN2O3 and a molecular weight of 400.22 g/mol. Its IUPAC name is ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
PubChem CID165127694
Molecular FormulaC15H17IN2O3
Molecular Weight400.22 g/mol
Exact Mass400.03
IUPAC Nameethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c(I)nn2C1CCCCO1
InChIInChI=1S/C15H17IN2O3/c1-2-20-15(19)10-6-7-12-11(9-10)14(16)17-18(12)13-5-3-4-8-21-13/h6-7,9,13H,2-5,8H2,1H3
InChIKeyGFKASPVODBYKDJ-UHFFFAOYSA-N
XLogP3.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 86678158
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
CID 135072205
ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
CID 170986033
3-iodo-4-methoxy-1-(oxan-2-yl)indazol-5-ol
CID 169101637
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492
5-[(1R)-1-(3,5-difluoro-4-pyridinyl)ethoxy]-3-iodo-1-(oxan-2-yl)indazole
CID 154728740
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269
ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
CID 156847124
bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate
CID 168860829
ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate
CID 155430804

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate?
The IUPAC name of ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate (CID 165127694) is ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate.
What is the SMILES notation for ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate?
The canonical SMILES for ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)c(I)nn2C1CCCCO1.
What is the InChIKey of ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate?
The InChIKey is GFKASPVODBYKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O3/c1-2-20-15(19)10-6-7-12-11(9-10)14(16)17-18(12)13-5-3-4-8-21-13/h6-7,9,13H,2-5,8H2,1H3.
What are the key properties of ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate?
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate has a molecular weight of 400.22 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate is sourced from PubChem (CID 165127694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).