[4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite

C14H12IN3OS — CID 126733656

IUPAC[4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite
SMILESCc1cc(C)c2c(c(-c3ccn[nH]3)cn2SI)c1C=O
InChIInChI=1S/C14H12IN3OS/c1-8-5-9(2)14-13(11(8)7-19)10(6-18(14)20-15)12-3-4-16-17-12/h3-7H,1-2H3,(H,16,17)
InChIKeyRVHAHEGBZLFFQV-UHFFFAOYSA-N
MW397.24 g/mol
LogP4.31
Rot. Bonds3

About [4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite

[4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite (PubChem CID 126733656) has the molecular formula C14H12IN3OS and a molecular weight of 397.24 g/mol. Its IUPAC name is [4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite
PubChem CID126733656
Molecular FormulaC14H12IN3OS
Molecular Weight397.24 g/mol
Exact Mass396.97
IUPAC Name[4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite
SMILESCc1cc(C)c2c(c(-c3ccn[nH]3)cn2SI)c1C=O
InChIInChI=1S/C14H12IN3OS/c1-8-5-9(2)14-13(11(8)7-19)10(6-18(14)20-15)12-3-4-16-17-12/h3-7H,1-2H3,(H,16,17)
InChIKeyRVHAHEGBZLFFQV-UHFFFAOYSA-N
XLogP4.31
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

19-Methyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 16727122
(2-((1H-indazol-6-yl)methylamino)phenyl)(5-methyl-1H-indol-3-yl)methanone
CID 44577943
(2-((1H-indazol-6-yl)methylamino)phenyl)(7-methyl-1H-indol-3-yl)methanone
CID 44577985
3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole-5-carboxamide
CID 118959844
N-methyl-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole-5-carboxamide
CID 118960186
1-benzyl-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
CID 5455199
1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
CID 5455223
7-[(1E)-(ethoxyimino)methyl]-19-methyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44447875
7-[(1E)-1-(ethoxyimino)ethyl]-19-methyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44447877
1-(2-((1H-pyrazol-4-yl)methylamino)ethyl)-8,9-dihydro-3H-pyrrolo[3,2-f]isoquinolin-6(7H)-one
CID 45271764
4-amino-8-(5-methyl-1H-indazol-6-yl)quinoline-3-carboxamide
CID 155516495
1-(2-((1-methyl-1H-pyrazol-4-yl)methylamino)ethyl)-8,9-dihydro-3H-pyrrolo[3,2-f]isoquinolin-6(7H)-one
CID 45272633

Frequently Asked Questions

What is the IUPAC name of [4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite?
The IUPAC name of [4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite (CID 126733656) is [4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite.
What is the SMILES notation for [4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite?
The canonical SMILES for [4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite is Cc1cc(C)c2c(c(-c3ccn[nH]3)cn2SI)c1C=O.
What is the InChIKey of [4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite?
The InChIKey is RVHAHEGBZLFFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3OS/c1-8-5-9(2)14-13(11(8)7-19)10(6-18(14)20-15)12-3-4-16-17-12/h3-7H,1-2H3,(H,16,17).
What are the key properties of [4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite?
[4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite has a molecular weight of 397.24 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-5,7-dimethyl-3-(1H-pyrazol-5-yl)indol-1-yl] thiohypoiodite is sourced from PubChem (CID 126733656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).