[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite

C21H24FIN4OS — CID 134448685

IUPAC[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite
SMILESCCN1CCC(c2cc3cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c3cc2F)CC1
InChIInChI=1S/C21H24FIN4OS/c1-4-26-7-5-14(6-8-26)17-9-15-10-20(21(28)16(12-24)13-25(2)3)27(29-23)19(15)11-18(17)22/h9-11,13-14H,4-8H2,1-3H3/b16-13+
InChIKeyLIEJDFICLFNSLM-DTQAZKPQSA-N
MW526.42 g/mol
LogP4.98
Rot. Bonds6

About [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite (PubChem CID 134448685) has the molecular formula C21H24FIN4OS and a molecular weight of 526.42 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite
PubChem CID134448685
Molecular FormulaC21H24FIN4OS
Molecular Weight526.42 g/mol
Exact Mass526.07
IUPAC Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite
SMILESCCN1CCC(c2cc3cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c3cc2F)CC1
InChIInChI=1S/C21H24FIN4OS/c1-4-26-7-5-14(6-8-26)17-9-15-10-20(21(28)16(12-24)13-25(2)3)27(29-23)19(15)11-18(17)22/h9-11,13-14H,4-8H2,1-3H3/b16-13+
InChIKeyLIEJDFICLFNSLM-DTQAZKPQSA-N
XLogP4.98
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 54.98
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'}

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Related Compounds

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CID 9842061
3-Cyano (4-fluoro-benzoyl)-pyrrolo[1,2-a]quinoline
CID 10267630
3-Cyano-1-(4-diethylamino-benzoyl)-pyrrolo[1,2-a]quinoline
CID 21892170
2-(4-Methylpiperazin-1-yl)-1-(9-pentylcarbazol-3-yl)ethanone
CID 73354101
(9-Ethylcarbazol-3-yl)-(4-fluorophenyl)methanone
CID 59536955
4-[6-Fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 118085818
4-[4-Fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 118085902
4-[7-Fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 118085904
1-(9-Pentylcarbazol-3-yl)-2-piperidin-1-ylethanone
CID 73348033
1-Benzoyl-3-cyano-7-methyl-pyrrolo[1,2-a]quinoline
CID 10448103
4-[2-Methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 118078501
4-(5-Amino-2-methyl-3-(2-(piperidin-1-yl)acetyl)-1H-indol-1-yl)benzonitrile
CID 118078510

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite?
The IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite (CID 134448685) is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite?
The canonical SMILES for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite is CCN1CCC(c2cc3cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c3cc2F)CC1.
What is the InChIKey of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite?
The InChIKey is LIEJDFICLFNSLM-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H24FIN4OS/c1-4-26-7-5-14(6-8-26)17-9-15-10-20(21(28)16(12-24)13-25(2)3)27(29-23)19(15)11-18(17)22/h9-11,13-14H,4-8H2,1-3H3/b16-13+.
What are the key properties of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite?
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite has a molecular weight of 526.42 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-(1-ethylpiperidin-4-yl)-6-fluoroindol-1-yl] thiohypoiodite is sourced from PubChem (CID 134448685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).