dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate

C30H24N2O5S — CID 177378928

IUPACdibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
InChIInChI=1S/C30H24N2O5S/c33-27(36-18-21-9-3-1-4-10-21)25-17-23(31-20-38)15-16-30(25)24-13-7-8-14-26(24)32(28(30)34)29(35)37-19-22-11-5-2-6-12-22/h1-16,23,25H,17-19H2/t23-,25-,30-/m0/s1
InChIKeyFGINEIWOBPOXNL-VQGKEWTASA-N
MW524.60 g/mol
LogP5.40
Rot. Bonds6

About dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate

dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (PubChem CID 177378928) has the molecular formula C30H24N2O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
PubChem CID177378928
Molecular FormulaC30H24N2O5S
Molecular Weight524.60 g/mol
Exact Mass524.14
IUPAC Namedibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
InChIInChI=1S/C30H24N2O5S/c33-27(36-18-21-9-3-1-4-10-21)25-17-23(31-20-38)15-16-30(25)24-13-7-8-14-26(24)32(28(30)34)29(35)37-19-22-11-5-2-6-12-22/h1-16,23,25H,17-19H2/t23-,25-,30-/m0/s1
InChIKeyFGINEIWOBPOXNL-VQGKEWTASA-N
XLogP5.40
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?
The IUPAC name of dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (CID 177378928) is dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate.
What is the SMILES notation for dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?
The canonical SMILES for dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is O=C(OCc1ccccc1)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12.
What is the InChIKey of dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?
The InChIKey is FGINEIWOBPOXNL-VQGKEWTASA-N. The full InChI is InChI=1S/C30H24N2O5S/c33-27(36-18-21-9-3-1-4-10-21)25-17-23(31-20-38)15-16-30(25)24-13-7-8-14-26(24)32(28(30)34)29(35)37-19-22-11-5-2-6-12-22/h1-16,23,25H,17-19H2/t23-,25-,30-/m0/s1.
What are the key properties of dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?
dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate has a molecular weight of 524.60 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 177378928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).