ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate

C25H29NO4 — CID 122706993

IUPACethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@@H](/C(=C\C3CCCCC3)C2=O)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C25H29NO4/c1-3-30-23(28)21-17-14-19(16(22(17)27)13-15-9-5-4-6-10-15)25(21)18-11-7-8-12-20(18)26(2)24(25)29/h7-8,11-13,15,17,19,21H,3-6,9-10,14H2,1-2H3/b16-13+/t17-,19-,21-,25+/m0/s1
InChIKeyJYSUIAJTTLHQJG-KBERTMQSSA-N
MW407.51 g/mol
LogP3.81
Rot. Bonds3

About ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate

ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate (PubChem CID 122706993) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate
PubChem CID122706993
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Nameethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@@H](/C(=C\C3CCCCC3)C2=O)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C25H29NO4/c1-3-30-23(28)21-17-14-19(16(22(17)27)13-15-9-5-4-6-10-15)25(21)18-11-7-8-12-20(18)26(2)24(25)29/h7-8,11-13,15,17,19,21H,3-6,9-10,14H2,1-2H3/b16-13+/t17-,19-,21-,25+/m0/s1
InChIKeyJYSUIAJTTLHQJG-KBERTMQSSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate (CID 122706993) is ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C[C@@H](/C(=C\C3CCCCC3)C2=O)[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate?
The InChIKey is JYSUIAJTTLHQJG-KBERTMQSSA-N. The full InChI is InChI=1S/C25H29NO4/c1-3-30-23(28)21-17-14-19(16(22(17)27)13-15-9-5-4-6-10-15)25(21)18-11-7-8-12-20(18)26(2)24(25)29/h7-8,11-13,15,17,19,21H,3-6,9-10,14H2,1-2H3/b16-13+/t17-,19-,21-,25+/m0/s1.
What are the key properties of ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate?
ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4S,5E)-5-(cyclohexylmethylidene)-1'-methyl-2',6-dioxospiro[bicyclo[2.2.1]heptane-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 122706993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).