[2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite

C20H23FIN3OS — CID 134448505

IUPAC[2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite
SMILESCC(C)N1CCCC(c2cc3cc(C(=O)CC#N)n(SI)c3cc2F)CC1
InChIInChI=1S/C20H23FIN3OS/c1-13(2)24-8-3-4-14(6-9-24)16-10-15-11-19(20(26)5-7-23)25(27-22)18(15)12-17(16)21/h10-14H,3-6,8-9H2,1-2H3
InChIKeyURHIXWBEVPRAKC-UHFFFAOYSA-N
MW499.39 g/mol
LogP5.70
Rot. Bonds5

About [2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite

[2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite (PubChem CID 134448505) has the molecular formula C20H23FIN3OS and a molecular weight of 499.39 g/mol. Its IUPAC name is [2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite
PubChem CID134448505
Molecular FormulaC20H23FIN3OS
Molecular Weight499.39 g/mol
Exact Mass499.06
IUPAC Name[2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite
SMILESCC(C)N1CCCC(c2cc3cc(C(=O)CC#N)n(SI)c3cc2F)CC1
InChIInChI=1S/C20H23FIN3OS/c1-13(2)24-8-3-4-14(6-9-24)16-10-15-11-19(20(26)5-7-23)25(27-22)18(15)12-17(16)21/h10-14H,3-6,8-9H2,1-2H3
InChIKeyURHIXWBEVPRAKC-UHFFFAOYSA-N
XLogP5.70
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(9-isobutyl-9H-carbazol-3-yl)ethanone
CID 2197385
6,9-dimethyl-3,4-dihydro-2H-carbazol-1-one
CID 684308
(9-Ethylcarbazol-3-yl)-(4-fluorophenyl)methanone
CID 59536955
3-Acetyl-9-isopropyl-9H-carbazole
CID 619699
9-ethyl-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 842771
1-[6-Acetyl-9-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbazol-3-yl]ethanone
CID 167312366
2-(4-fluorophenyl)-1-[5-(1-prop-2-enylpiperidin-4-yl)-1H-indol-2-yl]ethanone
CID 160644566
2-(4-fluorophenyl)-1-[5-(1-propylpiperidin-4-yl)-1H-indol-2-yl]ethanone
CID 160780518
6-cyclohexyl-9-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 1207842
9-ethyl-6-methyl-3,4-dihydro-2H-carbazol-1-one
CID 711297
2-cyclohexyl-5-methyl-7,8,9,10-tetrahydrocyclohepta[b]indol-6(5H)-one
CID 1267394
3-(6-methyl-1-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)propanenitrile
CID 2053724

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite?
The IUPAC name of [2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite (CID 134448505) is [2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite?
The canonical SMILES for [2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite is CC(C)N1CCCC(c2cc3cc(C(=O)CC#N)n(SI)c3cc2F)CC1.
What is the InChIKey of [2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite?
The InChIKey is URHIXWBEVPRAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FIN3OS/c1-13(2)24-8-3-4-14(6-9-24)16-10-15-11-19(20(26)5-7-23)25(27-22)18(15)12-17(16)21/h10-14H,3-6,8-9H2,1-2H3.
What are the key properties of [2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite?
[2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite has a molecular weight of 499.39 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoacetyl)-6-fluoro-5-(1-propan-2-ylazepan-4-yl)indol-1-yl] thiohypoiodite is sourced from PubChem (CID 134448505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).