methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate

C15H16FIN4OS2 — CID 171810542

IUPACmethanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate
SMILES[H]/N=C(\O/C=N/[H])c1c(C)cc(F)c2c1cc(SN1CCCC1)n2SI
InChIInChI=1S/C15H16FIN4OS2/c1-9-6-11(16)14-10(13(9)15(19)22-8-18)7-12(21(14)24-17)23-20-4-2-3-5-20/h6-8,18-19H,2-5H2,1H3/b18-8+,19-15-
InChIKeyFTWNSRSNMNSYSO-KISROBOPSA-N
MW478.36 g/mol
LogP4.99
Rot. Bonds5

About methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate

methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate (PubChem CID 171810542) has the molecular formula C15H16FIN4OS2 and a molecular weight of 478.36 g/mol. Its IUPAC name is methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate.

Molecular Properties

Compound Namemethanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate
PubChem CID171810542
Molecular FormulaC15H16FIN4OS2
Molecular Weight478.36 g/mol
Exact Mass477.98
IUPAC Namemethanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate
SMILES[H]/N=C(\O/C=N/[H])c1c(C)cc(F)c2c1cc(SN1CCCC1)n2SI
InChIInChI=1S/C15H16FIN4OS2/c1-9-6-11(16)14-10(13(9)15(19)22-8-18)7-12(21(14)24-17)23-20-4-2-3-5-20/h6-8,18-19H,2-5H2,1H3/b18-8+,19-15-
InChIKeyFTWNSRSNMNSYSO-KISROBOPSA-N
XLogP4.99
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate?
The IUPAC name of methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate (CID 171810542) is methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate.
What is the SMILES notation for methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate?
The canonical SMILES for methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate is [H]/N=C(\O/C=N/[H])c1c(C)cc(F)c2c1cc(SN1CCCC1)n2SI.
What is the InChIKey of methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate?
The InChIKey is FTWNSRSNMNSYSO-KISROBOPSA-N. The full InChI is InChI=1S/C15H16FIN4OS2/c1-9-6-11(16)14-10(13(9)15(19)22-8-18)7-12(21(14)24-17)23-20-4-2-3-5-20/h6-8,18-19H,2-5H2,1H3/b18-8+,19-15-.
What are the key properties of methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate?
methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate has a molecular weight of 478.36 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidoyl 7-fluoro-1-iodosulfanyl-5-methyl-2-pyrrolidin-1-ylsulfanylindole-4-carboximidate is sourced from PubChem (CID 171810542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).