[6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite

C13H9FIN3OS — CID 145211306

IUPAC[6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite
SMILESC/C=C(\C#N)C(=O)c1cc2cc(F)c(N)cc2n1SI
InChIInChI=1S/C13H9FIN3OS/c1-2-7(6-16)13(19)12-4-8-3-9(14)10(17)5-11(8)18(12)20-15/h2-5H,17H2,1H3/b7-2+
InChIKeyKQXMIWIDGVQVFP-FARCUNLSSA-N
MW401.20 g/mol
LogP3.86
Rot. Bonds3

About [6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite

[6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite (PubChem CID 145211306) has the molecular formula C13H9FIN3OS and a molecular weight of 401.20 g/mol. Its IUPAC name is [6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite
PubChem CID145211306
Molecular FormulaC13H9FIN3OS
Molecular Weight401.20 g/mol
Exact Mass400.95
IUPAC Name[6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite
SMILESC/C=C(\C#N)C(=O)c1cc2cc(F)c(N)cc2n1SI
InChIInChI=1S/C13H9FIN3OS/c1-2-7(6-16)13(19)12-4-8-3-9(14)10(17)5-11(8)18(12)20-15/h2-5H,17H2,1H3/b7-2+
InChIKeyKQXMIWIDGVQVFP-FARCUNLSSA-N
XLogP3.86
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 [6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite?
The IUPAC name of [6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite (CID 145211306) is [6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite.
What is the SMILES notation for [6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite?
The canonical SMILES for [6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite is C/C=C(\C#N)C(=O)c1cc2cc(F)c(N)cc2n1SI.
What is the InChIKey of [6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite?
The InChIKey is KQXMIWIDGVQVFP-FARCUNLSSA-N. The full InChI is InChI=1S/C13H9FIN3OS/c1-2-7(6-16)13(19)12-4-8-3-9(14)10(17)5-11(8)18(12)20-15/h2-5H,17H2,1H3/b7-2+.
What are the key properties of [6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite?
[6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite has a molecular weight of 401.20 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-[(E)-2-cyanobut-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite is sourced from PubChem (CID 145211306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).