5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide

C21H18FN3O3S2 — CID 91033535

IUPAC5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide
SMILESC=C(F)c1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(N)=NO)s2)cc1
InChIInChI=1S/C21H18FN3O3S2/c1-13(22)14-2-4-15(5-3-14)16-6-7-18-17(12-16)10-11-25(18)30(27,28)20-9-8-19(29-20)21(23)24-26/h2-9,12,26H,1,10-11H2,(H2,23,24)
InChIKeyAUSHDBFSEMTXMW-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.20
Rot. Bonds5

About 5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide

5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide (PubChem CID 91033535) has the molecular formula C21H18FN3O3S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide.

Molecular Properties

Compound Name5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide
PubChem CID91033535
Molecular FormulaC21H18FN3O3S2
Molecular Weight443.53 g/mol
Exact Mass443.08
IUPAC Name5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide
SMILESC=C(F)c1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(N)=NO)s2)cc1
InChIInChI=1S/C21H18FN3O3S2/c1-13(22)14-2-4-15(5-3-14)16-6-7-18-17(12-16)10-11-25(18)30(27,28)20-9-8-19(29-20)21(23)24-26/h2-9,12,26H,1,10-11H2,(H2,23,24)
InChIKeyAUSHDBFSEMTXMW-UHFFFAOYSA-N
XLogP4.20
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide?
The IUPAC name of 5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide (CID 91033535) is 5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide.
What is the SMILES notation for 5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide?
The canonical SMILES for 5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide is C=C(F)c1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(N)=NO)s2)cc1.
What is the InChIKey of 5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide?
The InChIKey is AUSHDBFSEMTXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S2/c1-13(22)14-2-4-15(5-3-14)16-6-7-18-17(12-16)10-11-25(18)30(27,28)20-9-8-19(29-20)21(23)24-26/h2-9,12,26H,1,10-11H2,(H2,23,24).
What are the key properties of 5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide?
5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide has a molecular weight of 443.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(1-fluoroethenyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-N'-hydroxythiophene-2-carboximidamide is sourced from PubChem (CID 91033535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).