N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide

C21H18F3N3O3S2 — CID 90464325

IUPACN'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide
SMILESCO/N=C(\N)c1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)s1
InChIInChI=1S/C21H18F3N3O3S2/c1-30-26-20(25)18-8-9-19(31-18)32(28,29)27-11-10-15-12-14(4-7-17(15)27)13-2-5-16(6-3-13)21(22,23)24/h2-9,12H,10-11H2,1H3,(H2,25,26)
InChIKeyZMMPDJWOMQDKAD-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.45
Rot. Bonds5

About N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide

N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide (PubChem CID 90464325) has the molecular formula C21H18F3N3O3S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide
PubChem CID90464325
Molecular FormulaC21H18F3N3O3S2
Molecular Weight481.52 g/mol
Exact Mass481.07
IUPAC NameN'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide
SMILESCO/N=C(\N)c1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)s1
InChIInChI=1S/C21H18F3N3O3S2/c1-30-26-20(25)18-8-9-19(31-18)32(28,29)27-11-10-15-12-14(4-7-17(15)27)13-2-5-16(6-3-13)21(22,23)24/h2-9,12H,10-11H2,1H3,(H2,25,26)
InChIKeyZMMPDJWOMQDKAD-UHFFFAOYSA-N
XLogP4.45
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide?
The IUPAC name of N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide (CID 90464325) is N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide is CO/N=C(\N)c1ccc(S(=O)(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)s1.
What is the InChIKey of N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide?
The InChIKey is ZMMPDJWOMQDKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S2/c1-30-26-20(25)18-8-9-19(31-18)32(28,29)27-11-10-15-12-14(4-7-17(15)27)13-2-5-16(6-3-13)21(22,23)24/h2-9,12H,10-11H2,1H3,(H2,25,26).
What are the key properties of N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide?
N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide has a molecular weight of 481.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methoxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophene-2-carboximidamide is sourced from PubChem (CID 90464325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).