N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide

C26H24F3N3O2S — CID 143690494

IUPACN'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(SN2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C26H24F3N3O2S/c27-26(28,29)20-6-1-17(2-7-20)19-5-10-23-22(15-19)25(11-13-34-14-12-25)16-32(23)35-21-8-3-18(4-9-21)24(30)31-33/h1-10,15,33H,11-14,16H2,(H2,30,31)
InChIKeySEBGSUHNSSUJBC-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.04
Rot. Bonds4

About N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide

N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide (PubChem CID 143690494) has the molecular formula C26H24F3N3O2S and a molecular weight of 499.56 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide
PubChem CID143690494
Molecular FormulaC26H24F3N3O2S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC NameN'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(SN2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C26H24F3N3O2S/c27-26(28,29)20-6-1-17(2-7-20)19-5-10-23-22(15-19)25(11-13-34-14-12-25)16-32(23)35-21-8-3-18(4-9-21)24(30)31-33/h1-10,15,33H,11-14,16H2,(H2,30,31)
InChIKeySEBGSUHNSSUJBC-UHFFFAOYSA-N
XLogP6.04
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.04
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide (CID 143690494) is N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide is N/C(=N\O)c1ccc(SN2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide?
The InChIKey is SEBGSUHNSSUJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2S/c27-26(28,29)20-6-1-17(2-7-20)19-5-10-23-22(15-19)25(11-13-34-14-12-25)16-32(23)35-21-8-3-18(4-9-21)24(30)31-33/h1-10,15,33H,11-14,16H2,(H2,30,31).
What are the key properties of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide?
N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide has a molecular weight of 499.56 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfanylbenzenecarboximidamide is sourced from PubChem (CID 143690494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).