tert-butyl 4-chloro-3-iodoindole-1-carboxylate

C13H13ClINO2 — CID 44717058

IUPACtert-butyl 4-chloro-3-iodoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2c(Cl)cccc21
InChIInChI=1S/C13H13ClINO2/c1-13(2,3)18-12(17)16-7-9(15)11-8(14)5-4-6-10(11)16/h4-7H,1-3H3
InChIKeyZBQBNVGPPMFZTI-UHFFFAOYSA-N
MW377.61 g/mol
LogP4.68
Rot. Bonds

About tert-butyl 4-chloro-3-iodoindole-1-carboxylate

tert-butyl 4-chloro-3-iodoindole-1-carboxylate (PubChem CID 44717058) has the molecular formula C13H13ClINO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is tert-butyl 4-chloro-3-iodoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-3-iodoindole-1-carboxylate
PubChem CID44717058
Molecular FormulaC13H13ClINO2
Molecular Weight377.61 g/mol
Exact Mass376.97
IUPAC Nametert-butyl 4-chloro-3-iodoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2c(Cl)cccc21
InChIInChI=1S/C13H13ClINO2/c1-13(2,3)18-12(17)16-7-9(15)11-8(14)5-4-6-10(11)16/h4-7H,1-3H3
InChIKeyZBQBNVGPPMFZTI-UHFFFAOYSA-N
XLogP4.68
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-3-iodoindole-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-3-iodoindole-1-carboxylate (CID 44717058) is tert-butyl 4-chloro-3-iodoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-3-iodoindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-3-iodoindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(I)c2c(Cl)cccc21.
What is the InChIKey of tert-butyl 4-chloro-3-iodoindole-1-carboxylate?
The InChIKey is ZBQBNVGPPMFZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClINO2/c1-13(2,3)18-12(17)16-7-9(15)11-8(14)5-4-6-10(11)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 4-chloro-3-iodoindole-1-carboxylate?
tert-butyl 4-chloro-3-iodoindole-1-carboxylate has a molecular weight of 377.61 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-3-iodoindole-1-carboxylate is sourced from PubChem (CID 44717058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).