ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C22H26N2O3S — CID 71727950

IUPACethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N=C=S)c2cc(C#N)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2
InChIInChI=1S/C22H26N2O3S/c1-4-16-11-21(9-8-19(16)26-3)12-17-7-6-15(13-23)10-18(17)22(21,24-14-28)20(25)27-5-2/h6-7,10,16,19H,4-5,8-9,11-12H2,1-3H3/t16-,19-,21-,22-/m1/s1
InChIKeyAASWEMYYRUPUBD-JCXROGDPSA-N
MW398.53 g/mol
LogP4.19
Rot. Bonds5

About ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 71727950) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID71727950
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Nameethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)[C@]1(N=C=S)c2cc(C#N)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2
InChIInChI=1S/C22H26N2O3S/c1-4-16-11-21(9-8-19(16)26-3)12-17-7-6-15(13-23)10-18(17)22(21,24-14-28)20(25)27-5-2/h6-7,10,16,19H,4-5,8-9,11-12H2,1-3H3/t16-,19-,21-,22-/m1/s1
InChIKeyAASWEMYYRUPUBD-JCXROGDPSA-N
XLogP4.19
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 71727950) is ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)[C@]1(N=C=S)c2cc(C#N)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2.
What is the InChIKey of ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is AASWEMYYRUPUBD-JCXROGDPSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-16-11-21(9-8-19(16)26-3)12-17-7-6-15(13-23)10-18(17)22(21,24-14-28)20(25)27-5-2/h6-7,10,16,19H,4-5,8-9,11-12H2,1-3H3/t16-,19-,21-,22-/m1/s1.
What are the key properties of ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3'R,4'R)-6-cyano-3'-ethyl-1-isothiocyanato-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 71727950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).