tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate

C18H27N2O2+ — CID 166440908

IUPACtert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate
SMILESCC[N+]1=C(C)C(C)(C)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C18H26N2O2/c1-8-20-12(2)18(6,7)14-11-13(9-10-15(14)20)19-16(21)22-17(3,4)5/h9-11H,8H2,1-7H3/p+1
InChIKeyWLFCQBPKDGUSLN-UHFFFAOYSA-O
MW303.43 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate

tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate (PubChem CID 166440908) has the molecular formula C18H27N2O2+ and a molecular weight of 303.43 g/mol. Its IUPAC name is tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate
PubChem CID166440908
Molecular FormulaC18H27N2O2+
Molecular Weight303.43 g/mol
Exact Mass303.21
IUPAC Nametert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate
SMILESCC[N+]1=C(C)C(C)(C)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C18H26N2O2/c1-8-20-12(2)18(6,7)14-11-13(9-10-15(14)20)19-16(21)22-17(3,4)5/h9-11H,8H2,1-7H3/p+1
InChIKeyWLFCQBPKDGUSLN-UHFFFAOYSA-O
XLogP4.45
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate?
The IUPAC name of tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate (CID 166440908) is tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate is CC[N+]1=C(C)C(C)(C)c2cc(NC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate?
The InChIKey is WLFCQBPKDGUSLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O2/c1-8-20-12(2)18(6,7)14-11-13(9-10-15(14)20)19-16(21)22-17(3,4)5/h9-11H,8H2,1-7H3/p+1.
What are the key properties of tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate?
tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate has a molecular weight of 303.43 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)carbamate is sourced from PubChem (CID 166440908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).