tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate

C14H17FIN3O2 — CID 164567715

IUPACtert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2cn(CCI)nc2cc1F
InChIInChI=1S/C14H17FIN3O2/c1-14(2,3)21-13(20)17-12-6-9-8-19(5-4-16)18-11(9)7-10(12)15/h6-8H,4-5H2,1-3H3,(H,17,20)
InChIKeyCKCRURVTPLSCQU-UHFFFAOYSA-N
MW405.21 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate

tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate (PubChem CID 164567715) has the molecular formula C14H17FIN3O2 and a molecular weight of 405.21 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate
PubChem CID164567715
Molecular FormulaC14H17FIN3O2
Molecular Weight405.21 g/mol
Exact Mass405.03
IUPAC Nametert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2cn(CCI)nc2cc1F
InChIInChI=1S/C14H17FIN3O2/c1-14(2,3)21-13(20)17-12-6-9-8-19(5-4-16)18-11(9)7-10(12)15/h6-8H,4-5H2,1-3H3,(H,17,20)
InChIKeyCKCRURVTPLSCQU-UHFFFAOYSA-N
XLogP3.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-2-yl]acetic acid
CID 118172850
ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propan-2-yloxyindazol-2-yl]acetate
CID 118182503
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[3-[5-chloro-6-(2-fluorophenyl)indazol-2-yl]propyl]carbamate
CID 172698350
tert-butyl N-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]carbamate
CID 171803882
ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-2-yl]acetate
CID 118182502
N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164568000
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
N-(6-fluoro-2-methylindazol-5-yl)butanamide
CID 177040460
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-(2-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
CID 133080787

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate (CID 164567715) is tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cc2cn(CCI)nc2cc1F.
What is the InChIKey of tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate?
The InChIKey is CKCRURVTPLSCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FIN3O2/c1-14(2,3)21-13(20)17-12-6-9-8-19(5-4-16)18-11(9)7-10(12)15/h6-8H,4-5H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate?
tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate has a molecular weight of 405.21 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-fluoro-2-(2-iodoethyl)indazol-5-yl]carbamate is sourced from PubChem (CID 164567715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).