[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'}

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Related Compounds

3-[1-(4-Methylphenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)-6-(trifluoromethyl)indol-2-yl]-3-oxopropanenitrile
CID 68004974
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
CID 134448429
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite
CID 134448463
[2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite
CID 134448477
[2-(2-Cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite
CID 134448505
[6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite
CID 134448507
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
CID 134448510
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite
CID 134448685
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-6-fluoro-5-[1-[methyl(propan-2-yl)amino]pentan-3-yl]indol-1-yl] thiohypoiodite
CID 134448755
(E)-3-(dimethylamino)-2-[6-fluoro-1-iodo-5-(1-propan-2-ylpiperidin-4-yl)indole-2-carbonyl]prop-2-enenitrile
CID 145211051
[2-(2-Cyanoacetyl)-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
CID 145211193
[2-[(E)-2-cyanobut-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
CID 145211233

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).