tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate

C19H18FIN2O2 — CID 22261074

IUPACtert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CI)ccc21
InChIInChI=1S/C19H18FIN2O2/c1-19(2,3)25-18(24)23-16-8-7-12(11-21)9-15(16)17(22-23)13-5-4-6-14(20)10-13/h4-10H,11H2,1-3H3
InChIKeyMUKHNZCEZHCXJW-UHFFFAOYSA-N
MW452.27 g/mol
LogP5.56
Rot. Bonds2

About tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate

tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate (PubChem CID 22261074) has the molecular formula C19H18FIN2O2 and a molecular weight of 452.27 g/mol. Its IUPAC name is tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate
PubChem CID22261074
Molecular FormulaC19H18FIN2O2
Molecular Weight452.27 g/mol
Exact Mass452.04
IUPAC Nametert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CI)ccc21
InChIInChI=1S/C19H18FIN2O2/c1-19(2,3)25-18(24)23-16-8-7-12(11-21)9-15(16)17(22-23)13-5-4-6-14(20)10-13/h4-10H,11H2,1-3H3
InChIKeyMUKHNZCEZHCXJW-UHFFFAOYSA-N
XLogP5.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.27
LogP ≤ 55.56
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate (CID 22261074) is tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc(CI)ccc21.
What is the InChIKey of tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate?
The InChIKey is MUKHNZCEZHCXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FIN2O2/c1-19(2,3)25-18(24)23-16-8-7-12(11-21)9-15(16)17(22-23)13-5-4-6-14(20)10-13/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate?
tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate has a molecular weight of 452.27 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluorophenyl)-5-(iodomethyl)indazole-1-carboxylate is sourced from PubChem (CID 22261074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).