dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate

C25H28N4O5S — CID 72792873

IUPACdipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate
SMILESCc1ccc2c(c1)N(Cc1ccccc1)C(=O)C21NC(=S)N(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIInChI=1S/C25H28N4O5S/c1-15(2)33-23(31)28-22(35)26-25(29(28)24(32)34-16(3)4)19-12-11-17(5)13-20(19)27(21(25)30)14-18-9-7-6-8-10-18/h6-13,15-16H,14H2,1-5H3,(H,26,35)
InChIKeyLICIMVPATBECNE-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.19
Rot. Bonds4

About dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate

dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate (PubChem CID 72792873) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate
PubChem CID72792873
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Namedipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate
SMILESCc1ccc2c(c1)N(Cc1ccccc1)C(=O)C21NC(=S)N(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIInChI=1S/C25H28N4O5S/c1-15(2)33-23(31)28-22(35)26-25(29(28)24(32)34-16(3)4)19-12-11-17(5)13-20(19)27(21(25)30)14-18-9-7-6-8-10-18/h6-13,15-16H,14H2,1-5H3,(H,26,35)
InChIKeyLICIMVPATBECNE-UHFFFAOYSA-N
XLogP4.19
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.19
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'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate
CID 72793276
dipropan-2-yl 1'-benzyl-2',5-dioxospiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate
CID 72792870
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
CID 132544016
CID 132544016
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
1-benzyl-3-hydroxy-5-methyl-3-[(E)-1-phenylprop-1-enyl]indol-2-one
CID 132571208
propan-2-yl 2-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)acetate
CID 54486617
dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-9-ethenyl-4,6'-dimethyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate
CID 122393808
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281362
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
(1R,5S)-3-benzyl-6-(3,5-dimethylphenyl)-6-ethyl-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 58830642
2-(1-benzyl-3,5-dimethyl-2-oxoindol-3-yl)acetonitrile
CID 102395058

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate (CID 72792873) is dipropan-2-yl 1'-benzyl-6'-methyl-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-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate is Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)C21NC(=S)N(C(=O)OC(C)C)N1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate?
The InChIKey is LICIMVPATBECNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-15(2)33-23(31)28-22(35)26-25(29(28)24(32)34-16(3)4)19-12-11-17(5)13-20(19)27(21(25)30)14-18-9-7-6-8-10-18/h6-13,15-16H,14H2,1-5H3,(H,26,35).
What are the key properties of dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate?
dipropan-2-yl 1'-benzyl-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate has a molecular weight of 496.59 g/mol, XLogP of 4.19, 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-6'-methyl-2'-oxo-5-sulfanylidenespiro[1,2,4-triazolidine-3,3'-indole]-1,2-dicarboxylate is sourced from PubChem (CID 72792873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).