[2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite

C21H22IN3OS2 — CID 145211435

IUPAC[2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite
SMILESC=C(C#N)C(=O)c1cc2cc(C)c(C3CCN(SC4CC4)CC3)cc2n1SI
InChIInChI=1S/C21H22IN3OS2/c1-13-9-16-10-20(21(26)14(2)12-23)25(28-22)19(16)11-18(13)15-5-7-24(8-6-15)27-17-3-4-17/h9-11,15,17H,2-8H2,1H3
InChIKeyOWLGVIQORZPQOW-UHFFFAOYSA-N
MW523.47 g/mol
LogP6.05
Rot. Bonds6

About [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite

[2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite (PubChem CID 145211435) has the molecular formula C21H22IN3OS2 and a molecular weight of 523.47 g/mol. Its IUPAC name is [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite
PubChem CID145211435
Molecular FormulaC21H22IN3OS2
Molecular Weight523.47 g/mol
Exact Mass523.02
IUPAC Name[2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite
SMILESC=C(C#N)C(=O)c1cc2cc(C)c(C3CCN(SC4CC4)CC3)cc2n1SI
InChIInChI=1S/C21H22IN3OS2/c1-13-9-16-10-20(21(26)14(2)12-23)25(28-22)19(16)11-18(13)15-5-7-24(8-6-15)27-17-3-4-17/h9-11,15,17H,2-8H2,1H3
InChIKeyOWLGVIQORZPQOW-UHFFFAOYSA-N
XLogP6.05
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite?
The IUPAC name of [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite (CID 145211435) is [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite?
The canonical SMILES for [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite is C=C(C#N)C(=O)c1cc2cc(C)c(C3CCN(SC4CC4)CC3)cc2n1SI.
What is the InChIKey of [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite?
The InChIKey is OWLGVIQORZPQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN3OS2/c1-13-9-16-10-20(21(26)14(2)12-23)25(28-22)19(16)11-18(13)15-5-7-24(8-6-15)27-17-3-4-17/h9-11,15,17H,2-8H2,1H3.
What are the key properties of [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite?
[2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite has a molecular weight of 523.47 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoprop-2-enoyl)-6-(1-cyclopropylsulfanylpiperidin-4-yl)-5-methylindol-1-yl] thiohypoiodite is sourced from PubChem (CID 145211435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).