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

C21H23FIN3OS — CID 145211233

IUPAC[2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
SMILESC/C=C(\C#N)C(=O)c1cc2cc(F)c(C3CCN(C(C)C)CC3)cc2n1SI
InChIInChI=1S/C21H23FIN3OS/c1-4-14(12-24)21(27)20-10-16-9-18(22)17(11-19(16)26(20)28-23)15-5-7-25(8-6-15)13(2)3/h4,9-11,13,15H,5-8H2,1-3H3/b14-4+
InChIKeyLPBVDBNHYVQEBF-LNKIKWGQSA-N
MW511.40 g/mol
LogP5.87
Rot. Bonds5

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

[2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite (PubChem CID 145211233) has the molecular formula C21H23FIN3OS and a molecular weight of 511.40 g/mol. Its IUPAC name is [2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
PubChem CID145211233
Molecular FormulaC21H23FIN3OS
Molecular Weight511.40 g/mol
Exact Mass511.06
IUPAC Name[2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
SMILESC/C=C(\C#N)C(=O)c1cc2cc(F)c(C3CCN(C(C)C)CC3)cc2n1SI
InChIInChI=1S/C21H23FIN3OS/c1-4-14(12-24)21(27)20-10-16-9-18(22)17(11-19(16)26(20)28-23)15-5-7-25(8-6-15)13(2)3/h4,9-11,13,15H,5-8H2,1-3H3/b14-4+
InChIKeyLPBVDBNHYVQEBF-LNKIKWGQSA-N
XLogP5.87
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The IUPAC name of [2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite (CID 145211233) is [2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The canonical SMILES for [2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite is C/C=C(\C#N)C(=O)c1cc2cc(F)c(C3CCN(C(C)C)CC3)cc2n1SI.
What is the InChIKey of [2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The InChIKey is LPBVDBNHYVQEBF-LNKIKWGQSA-N. The full InChI is InChI=1S/C21H23FIN3OS/c1-4-14(12-24)21(27)20-10-16-9-18(22)17(11-19(16)26(20)28-23)15-5-7-25(8-6-15)13(2)3/h4,9-11,13,15H,5-8H2,1-3H3/b14-4+.
What are the key properties of [2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
[2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite has a molecular weight of 511.40 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite is sourced from PubChem (CID 145211233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).