dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate

C24H26N4O5S — CID 72793276

IUPACdipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate
SMILESCC(C)OC(=O)N1C(=S)NC2(C(=O)N(Cc3ccccc3)c3ccccc32)N1C(=O)OC(C)C
InChIInChI=1S/C24H26N4O5S/c1-15(2)32-22(30)27-21(34)25-24(28(27)23(31)33-16(3)4)18-12-8-9-13-19(18)26(20(24)29)14-17-10-6-5-7-11-17/h5-13,15-16H,14H2,1-4H3,(H,25,34)
InChIKeyITDCIKKMPKGFPM-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.88
Rot. Bonds4

About dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate

dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate (PubChem CID 72793276) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate
PubChem CID72793276
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Namedipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate
SMILESCC(C)OC(=O)N1C(=S)NC2(C(=O)N(Cc3ccccc3)c3ccccc32)N1C(=O)OC(C)C
InChIInChI=1S/C24H26N4O5S/c1-15(2)32-22(30)27-21(34)25-24(28(27)23(31)33-16(3)4)18-12-8-9-13-19(18)26(20(24)29)14-17-10-6-5-7-11-17/h5-13,15-16H,14H2,1-4H3,(H,25,34)
InChIKeyITDCIKKMPKGFPM-UHFFFAOYSA-N
XLogP3.88
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 1'-benzyl-2',5-dioxospiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate
CID 72792870
dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate
CID 72792873
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
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1-benzyl-3,3-dimethylindole-2-thione
CID 848846
(2R)-1'-benzyl-3-(2-methoxyethyl)spiro[1H-quinazoline-2,3'-indole]-2',4-dione
CID 52512911
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate
CID 57374959
propan-2-yl 2-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)acetate
CID 54486617
(3R)-1-benzyl-3-hydroxy-3-[(2S)-octan-2-yl]indol-2-one
CID 134947968
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281362
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate (CID 72793276) is dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate is CC(C)OC(=O)N1C(=S)NC2(C(=O)N(Cc3ccccc3)c3ccccc32)N1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate?
The InChIKey is ITDCIKKMPKGFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-15(2)32-22(30)27-21(34)25-24(28(27)23(31)33-16(3)4)18-12-8-9-13-19(18)26(20(24)29)14-17-10-6-5-7-11-17/h5-13,15-16H,14H2,1-4H3,(H,25,34).
What are the key properties of dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate?
dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate has a molecular weight of 482.56 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 1'-benzyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate is sourced from PubChem (CID 72793276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).