[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite

C21H20IN5S — CID 126733642

IUPAC[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite
SMILESCNC(C)(c1nc2ccc(C#N)cc2[nH]1)c1c(C)cc(C)c2c1ccn2SI
InChIInChI=1S/C21H20IN5S/c1-12-9-13(2)19-15(7-8-27(19)28-22)18(12)21(3,24-4)20-25-16-6-5-14(11-23)10-17(16)26-20/h5-10,24H,1-4H3,(H,25,26)
InChIKeyNFUSAYMDEUPARF-UHFFFAOYSA-N
MW501.40 g/mol
LogP5.34
Rot. Bonds4

About [4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite

[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite (PubChem CID 126733642) has the molecular formula C21H20IN5S and a molecular weight of 501.40 g/mol. Its IUPAC name is [4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite
PubChem CID126733642
Molecular FormulaC21H20IN5S
Molecular Weight501.40 g/mol
Exact Mass501.05
IUPAC Name[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite
SMILESCNC(C)(c1nc2ccc(C#N)cc2[nH]1)c1c(C)cc(C)c2c1ccn2SI
InChIInChI=1S/C21H20IN5S/c1-12-9-13(2)19-15(7-8-27(19)28-22)18(12)21(3,24-4)20-25-16-6-5-14(11-23)10-17(16)26-20/h5-10,24H,1-4H3,(H,25,26)
InChIKeyNFUSAYMDEUPARF-UHFFFAOYSA-N
XLogP5.34
TPSA69.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite
CID 126733711
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
CID 86701604
tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 86701446
2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazole-5-carbonitrile
CID 79660838
2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 90057030
2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
CID 118059164
2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 118049871
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123440574
2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123549971
2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-benzimidazole-5-carbonitrile
CID 46992207

Frequently Asked Questions

What is the IUPAC name of [4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite?
The IUPAC name of [4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite (CID 126733642) is [4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite.
What is the SMILES notation for [4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite?
The canonical SMILES for [4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite is CNC(C)(c1nc2ccc(C#N)cc2[nH]1)c1c(C)cc(C)c2c1ccn2SI.
What is the InChIKey of [4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite?
The InChIKey is NFUSAYMDEUPARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN5S/c1-12-9-13(2)19-15(7-8-27(19)28-22)18(12)21(3,24-4)20-25-16-6-5-14(11-23)10-17(16)26-20/h5-10,24H,1-4H3,(H,25,26).
What are the key properties of [4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite?
[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite has a molecular weight of 501.40 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite is sourced from PubChem (CID 126733642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).