ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

C21H28N2O3 — CID 78160942

IUPACethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1(N)c2cc(C#N)ccc2CC12CCC(OC)C(CC)C2
InChIInChI=1S/C21H28N2O3/c1-4-15-11-20(9-8-18(15)25-3)12-16-7-6-14(13-22)10-17(16)21(20,23)19(24)26-5-2/h6-7,10,15,18H,4-5,8-9,11-12,23H2,1-3H3
InChIKeyAWFPIBJCCJFIRM-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.04
Rot. Bonds4

About ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate

ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (PubChem CID 78160942) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
PubChem CID78160942
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)C1(N)c2cc(C#N)ccc2CC12CCC(OC)C(CC)C2
InChIInChI=1S/C21H28N2O3/c1-4-15-11-20(9-8-18(15)25-3)12-16-7-6-14(13-22)10-17(16)21(20,23)19(24)26-5-2/h6-7,10,15,18H,4-5,8-9,11-12,23H2,1-3H3
InChIKeyAWFPIBJCCJFIRM-UHFFFAOYSA-N
XLogP3.04
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The IUPAC name of ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate (CID 78160942) is ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is CCOC(=O)C1(N)c2cc(C#N)ccc2CC12CCC(OC)C(CC)C2.
What is the InChIKey of ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
The InChIKey is AWFPIBJCCJFIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-15-11-20(9-8-18(15)25-3)12-16-7-6-14(13-22)10-17(16)21(20,23)19(24)26-5-2/h6-7,10,15,18H,4-5,8-9,11-12,23H2,1-3H3.
What are the key properties of ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate?
ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-6-cyano-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 78160942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).