tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate

C14H16FNO2Se — CID 175842843

IUPACtert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc([Se]CF)c2ccccc21
InChIInChI=1S/C14H16FNO2Se/c1-14(2,3)18-13(17)16-8-12(19-9-15)10-6-4-5-7-11(10)16/h4-8H,9H2,1-3H3
InChIKeyOYIABGZJMLQVNY-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate

tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate (PubChem CID 175842843) has the molecular formula C14H16FNO2Se and a molecular weight of 328.25 g/mol. Its IUPAC name is tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
PubChem CID175842843
Molecular FormulaC14H16FNO2Se
Molecular Weight328.25 g/mol
Exact Mass329.03
IUPAC Nametert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc([Se]CF)c2ccccc21
InChIInChI=1S/C14H16FNO2Se/c1-14(2,3)18-13(17)16-8-12(19-9-15)10-6-4-5-7-11(10)16/h4-8H,9H2,1-3H3
InChIKeyOYIABGZJMLQVNY-UHFFFAOYSA-N
XLogP2.68
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
CID 163971727
CID 163971727
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate
CID 162401916
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate (CID 175842843) is tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc([Se]CF)c2ccccc21.
What is the InChIKey of tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate?
The InChIKey is OYIABGZJMLQVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2Se/c1-14(2,3)18-13(17)16-8-12(19-9-15)10-6-4-5-7-11(10)16/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate?
tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate has a molecular weight of 328.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate is sourced from PubChem (CID 175842843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).