[4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite

C21H20IN5S — CID 126733711

IUPAC[4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite
SMILESCCc1cc(C)c2c(ccn2SI)c1C(C)(N)c1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C21H20IN5S/c1-4-14-9-12(2)19-15(7-8-27(19)28-22)18(14)21(3,24)20-25-16-6-5-13(11-23)10-17(16)26-20/h5-10H,4,24H2,1-3H3,(H,25,26)
InChIKeyXUDISJGUZUXGAS-UHFFFAOYSA-N
MW501.40 g/mol
LogP5.33
Rot. Bonds4

About [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite

[4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite (PubChem CID 126733711) has the molecular formula C21H20IN5S and a molecular weight of 501.40 g/mol. Its IUPAC name is [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite
PubChem CID126733711
Molecular FormulaC21H20IN5S
Molecular Weight501.40 g/mol
Exact Mass501.05
IUPAC Name[4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite
SMILESCCc1cc(C)c2c(ccn2SI)c1C(C)(N)c1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C21H20IN5S/c1-4-14-9-12(2)19-15(7-8-27(19)28-22)18(14)21(3,24)20-25-16-6-5-13(11-23)10-17(16)26-20/h5-10H,4,24H2,1-3H3,(H,25,26)
InChIKeyXUDISJGUZUXGAS-UHFFFAOYSA-N
XLogP5.33
TPSA83.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-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

Related Compounds

[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite
CID 126733642
tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 86701446
2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 141457362
2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid
CID 86701662
2-[amino-(5-ethyl-7-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 86701632
2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 141457391
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
CID 86701604
2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazole-5-carbonitrile
CID 79660838
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123440574
2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
2-(4-ethyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carbonitrile
CID 143872837

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite?
The IUPAC name of [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite (CID 126733711) is [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite.
What is the SMILES notation for [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite?
The canonical SMILES for [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite is CCc1cc(C)c2c(ccn2SI)c1C(C)(N)c1nc2ccc(C#N)cc2[nH]1.
What is the InChIKey of [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite?
The InChIKey is XUDISJGUZUXGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN5S/c1-4-14-9-12(2)19-15(7-8-27(19)28-22)18(14)21(3,24)20-25-16-6-5-13(11-23)10-17(16)26-20/h5-10H,4,24H2,1-3H3,(H,25,26).
What are the key properties of [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite?
[4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite has a molecular weight of 501.40 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite is sourced from PubChem (CID 126733711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).