[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite

C22H26FIN4OS — CID 134448429

IUPAC[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
SMILESCC(C)N1CCC(c2cc3c(cc2F)cc(C(=O)/C(C#N)=C/N(C)C)n3SI)CC1
InChIInChI=1S/C22H26FIN4OS/c1-14(2)27-7-5-15(6-8-27)18-11-20-16(9-19(18)23)10-21(28(20)30-24)22(29)17(12-25)13-26(3)4/h9-11,13-15H,5-8H2,1-4H3/b17-13+
InChIKeyBARJSXBEHVTZFG-GHRIWEEISA-N
MW540.45 g/mol
LogP5.37
Rot. Bonds6

About [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite (PubChem CID 134448429) has the molecular formula C22H26FIN4OS and a molecular weight of 540.45 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
PubChem CID134448429
Molecular FormulaC22H26FIN4OS
Molecular Weight540.45 g/mol
Exact Mass540.09
IUPAC Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
SMILESCC(C)N1CCC(c2cc3c(cc2F)cc(C(=O)/C(C#N)=C/N(C)C)n3SI)CC1
InChIInChI=1S/C22H26FIN4OS/c1-14(2)27-7-5-15(6-8-27)18-11-20-16(9-19(18)23)10-21(28(20)30-24)22(29)17(12-25)13-26(3)4/h9-11,13-15H,5-8H2,1-4H3/b17-13+
InChIKeyBARJSXBEHVTZFG-GHRIWEEISA-N
XLogP5.37
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.37
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

1-Benzoyl-3-cyano-8-methyl-pyrrolo[1,2-a]quinoline
CID 9995534
2-(diethylaminomethyl)-9-methyl-3,4-dihydro-2H-carbazol-1-one
CID 25268887
9-methyl-2-[(4-methylpiperidin-1-yl)methyl]-3,4-dihydro-2H-carbazol-1-one
CID 25269237
4-(2-Methylindolizine-3-carbonyl)benzonitrile
CID 2358961
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
9-methyl-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-carbazol-1-one
CID 25269233
2-[(dimethylamino)methyl]-9-prop-2-enyl-3,4-dihydro-2H-carbazol-1-one
CID 25269239
4-(2,6-Dimethyl-3-(2-(piperidin-1-yl)acetyl)-1H-indol-1-yl)benzonitrile
CID 118078500
4-[6-Ethenyl-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 118078549
4-(6-Isopropyl-2-methyl-3-(2-(piperidin-1-yl)acetyl)-1H-indol-1-yl)benzonitrile
CID 118078592

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite (CID 134448429) is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The canonical SMILES for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite is CC(C)N1CCC(c2cc3c(cc2F)cc(C(=O)/C(C#N)=C/N(C)C)n3SI)CC1.
What is the InChIKey of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The InChIKey is BARJSXBEHVTZFG-GHRIWEEISA-N. The full InChI is InChI=1S/C22H26FIN4OS/c1-14(2)27-7-5-15(6-8-27)18-11-20-16(9-19(18)23)10-21(28(20)30-24)22(29)17(12-25)13-26(3)4/h9-11,13-15H,5-8H2,1-4H3/b17-13+.
What are the key properties of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite has a molecular weight of 540.45 g/mol, XLogP of 5.37, 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-fluoro-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite is sourced from PubChem (CID 134448429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).