[2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite

C19H21FIN3OS — CID 145211193

IUPAC[2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
SMILESCC(C)N1CCC(c2cc3c(cc2F)cc(C(=O)CC#N)n3SI)CC1
InChIInChI=1S/C19H21FIN3OS/c1-12(2)23-7-4-13(5-8-23)15-11-17-14(9-16(15)20)10-18(24(17)26-21)19(25)3-6-22/h9-13H,3-5,7-8H2,1-2H3
InChIKeyUEZYXKJIJUOERG-UHFFFAOYSA-N
MW485.37 g/mol
LogP5.31
Rot. Bonds5

About [2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite

[2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite (PubChem CID 145211193) has the molecular formula C19H21FIN3OS and a molecular weight of 485.37 g/mol. Its IUPAC name is [2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
PubChem CID145211193
Molecular FormulaC19H21FIN3OS
Molecular Weight485.37 g/mol
Exact Mass485.04
IUPAC Name[2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
SMILESCC(C)N1CCC(c2cc3c(cc2F)cc(C(=O)CC#N)n3SI)CC1
InChIInChI=1S/C19H21FIN3OS/c1-12(2)23-7-4-13(5-8-23)15-11-17-14(9-16(15)20)10-18(24(17)26-21)19(25)3-6-22/h9-13H,3-5,7-8H2,1-2H3
InChIKeyUEZYXKJIJUOERG-UHFFFAOYSA-N
XLogP5.31
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The IUPAC name of [2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite (CID 145211193) is [2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The canonical SMILES for [2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite is CC(C)N1CCC(c2cc3c(cc2F)cc(C(=O)CC#N)n3SI)CC1.
What is the InChIKey of [2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The InChIKey is UEZYXKJIJUOERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FIN3OS/c1-12(2)23-7-4-13(5-8-23)15-11-17-14(9-16(15)20)10-18(24(17)26-21)19(25)3-6-22/h9-13H,3-5,7-8H2,1-2H3.
What are the key properties of [2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
[2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite has a molecular weight of 485.37 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite is sourced from PubChem (CID 145211193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).