tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate

C15H17IN2O3 — CID 178100346

IUPACtert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nc(I)c2cc3c(cc21)COC3
InChIInChI=1S/C15H17IN2O3/c1-15(2,3)21-13(19)6-18-12-5-10-8-20-7-9(10)4-11(12)14(16)17-18/h4-5H,6-8H2,1-3H3
InChIKeyOKRYZSNEKGBSII-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate

tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate (PubChem CID 178100346) has the molecular formula C15H17IN2O3 and a molecular weight of 400.22 g/mol. Its IUPAC name is tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate
PubChem CID178100346
Molecular FormulaC15H17IN2O3
Molecular Weight400.22 g/mol
Exact Mass400.03
IUPAC Nametert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nc(I)c2cc3c(cc21)COC3
InChIInChI=1S/C15H17IN2O3/c1-15(2,3)21-13(19)6-18-12-5-10-8-20-7-9(10)4-11(12)14(16)17-18/h4-5H,6-8H2,1-3H3
InChIKeyOKRYZSNEKGBSII-UHFFFAOYSA-N
XLogP3.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.01
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

tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate
CID 129217032
methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
CID 118322422
tert-butyl 3-iodo-5,7-dihydrofuro[3,4-f]indole-1-carboxylate
CID 176913514
benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
CID 135318077
tert-butyl 2-(5-iodo-3-methylpyrazol-1-yl)acetate
CID 135397508
tert-butyl 2-(3-iodo-5-methylpyrazol-1-yl)acetate
CID 135395562
tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
CID 155977865
tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate
CID 126643408
tert-butyl 2-(3-cyano-6-hydroxyindazol-1-yl)acetate
CID 137147204
tert-butyl 2-(3-ethyl-5-hydroxyindazol-1-yl)acetate
CID 123586260
tert-butyl 2-(3,4-dichloro-6-oxopyridazin-1-yl)acetate
CID 164914330
tert-butyl 2-(5-fluoro-3-methylpyrazol-1-yl)acetate
CID 135396663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate (CID 178100346) is tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1nc(I)c2cc3c(cc21)COC3.
What is the InChIKey of tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate?
The InChIKey is OKRYZSNEKGBSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O3/c1-15(2,3)21-13(19)6-18-12-5-10-8-20-7-9(10)4-11(12)14(16)17-18/h4-5H,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate?
tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate has a molecular weight of 400.22 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-iodo-5,7-dihydrofuro[3,4-f]indazol-1-yl)acetate is sourced from PubChem (CID 178100346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).