lithium tert-butyl 3H-indol-3-ide-1-carboxylate

C13H14LiNO2 — CID 134941987

IUPAClithium tert-butyl 3H-indol-3-ide-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c[c-]c2ccccc21.[Li+]
InChIInChI=1S/C13H14NO2.Li/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14;/h4-7,9H,1-3H3;/q-1;+1
InChIKeyRKDRWIDBGYMNBP-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.23
Rot. Bonds

About lithium tert-butyl 3H-indol-3-ide-1-carboxylate

lithium tert-butyl 3H-indol-3-ide-1-carboxylate (PubChem CID 134941987) has the molecular formula C13H14LiNO2 and a molecular weight of 223.20 g/mol. Its IUPAC name is lithium tert-butyl 3H-indol-3-ide-1-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 3H-indol-3-ide-1-carboxylate
PubChem CID134941987
Molecular FormulaC13H14LiNO2
Molecular Weight223.20 g/mol
Exact Mass223.12
IUPAC Namelithium tert-butyl 3H-indol-3-ide-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c[c-]c2ccccc21.[Li+]
InChIInChI=1S/C13H14NO2.Li/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14;/h4-7,9H,1-3H3;/q-1;+1
InChIKeyRKDRWIDBGYMNBP-UHFFFAOYSA-N
XLogP0.23
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
CID 163971727
CID 163971727
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437

Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl 3H-indol-3-ide-1-carboxylate?
The IUPAC name of lithium tert-butyl 3H-indol-3-ide-1-carboxylate (CID 134941987) is lithium tert-butyl 3H-indol-3-ide-1-carboxylate.
What is the SMILES notation for lithium tert-butyl 3H-indol-3-ide-1-carboxylate?
The canonical SMILES for lithium tert-butyl 3H-indol-3-ide-1-carboxylate is CC(C)(C)OC(=O)n1c[c-]c2ccccc21.[Li+].
What is the InChIKey of lithium tert-butyl 3H-indol-3-ide-1-carboxylate?
The InChIKey is RKDRWIDBGYMNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO2.Li/c1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14;/h4-7,9H,1-3H3;/q-1;+1.
What are the key properties of lithium tert-butyl 3H-indol-3-ide-1-carboxylate?
lithium tert-butyl 3H-indol-3-ide-1-carboxylate has a molecular weight of 223.20 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl 3H-indol-3-ide-1-carboxylate is sourced from PubChem (CID 134941987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).