tert-butyl 1H-indol-1-ium-1-carboxylate chloride

C13H16ClNO2 — CID 87623979

IUPACtert-butyl 1H-indol-1-ium-1-carboxylate chloride
SMILESCC(C)(C)OC(=O)[NH+]1C=Cc2ccccc21.[Cl-]
InChIInChI=1S/C13H15NO2.ClH/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14;/h4-9H,1-3H3;1H
InChIKeyGJHZXNZVXRJCBS-UHFFFAOYSA-N
MW253.73 g/mol
LogP-0.87
Rot. Bonds

About tert-butyl 1H-indol-1-ium-1-carboxylate chloride

tert-butyl 1H-indol-1-ium-1-carboxylate chloride (PubChem CID 87623979) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is tert-butyl 1H-indol-1-ium-1-carboxylate chloride.

Molecular Properties

Compound Nametert-butyl 1H-indol-1-ium-1-carboxylate chloride
PubChem CID87623979
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nametert-butyl 1H-indol-1-ium-1-carboxylate chloride
SMILESCC(C)(C)OC(=O)[NH+]1C=Cc2ccccc21.[Cl-]
InChIInChI=1S/C13H15NO2.ClH/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14;/h4-9H,1-3H3;1H
InChIKeyGJHZXNZVXRJCBS-UHFFFAOYSA-N
XLogP-0.87
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1H-indol-1-ium-1-carboxylate chloride?
The IUPAC name of tert-butyl 1H-indol-1-ium-1-carboxylate chloride (CID 87623979) is tert-butyl 1H-indol-1-ium-1-carboxylate chloride.
What is the SMILES notation for tert-butyl 1H-indol-1-ium-1-carboxylate chloride?
The canonical SMILES for tert-butyl 1H-indol-1-ium-1-carboxylate chloride is CC(C)(C)OC(=O)[NH+]1C=Cc2ccccc21.[Cl-].
What is the InChIKey of tert-butyl 1H-indol-1-ium-1-carboxylate chloride?
The InChIKey is GJHZXNZVXRJCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.ClH/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14;/h4-9H,1-3H3;1H.
What are the key properties of tert-butyl 1H-indol-1-ium-1-carboxylate chloride?
tert-butyl 1H-indol-1-ium-1-carboxylate chloride has a molecular weight of 253.73 g/mol, XLogP of -0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1H-indol-1-ium-1-carboxylate chloride is sourced from PubChem (CID 87623979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).