ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate

C19H19NO4 — CID 127050611

IUPACethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C19H19NO4/c1-3-24-17(22)16-12-8-9-13(10-12)19(16)14-6-4-5-7-15(14)20(11(2)21)18(19)23/h4-9,12-13,16H,3,10H2,1-2H3/t12-,13+,16-,19-/m1/s1
InChIKeyJRGDFVNHEOLBRL-UESRRSCYSA-N
MW325.36 g/mol
LogP2.20
Rot. Bonds2

About ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate

ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate (PubChem CID 127050611) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
PubChem CID127050611
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C19H19NO4/c1-3-24-17(22)16-12-8-9-13(10-12)19(16)14-6-4-5-7-15(14)20(11(2)21)18(19)23/h4-9,12-13,16H,3,10H2,1-2H3/t12-,13+,16-,19-/m1/s1
InChIKeyJRGDFVNHEOLBRL-UESRRSCYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate (CID 127050611) is ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate is CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@]12C(=O)N(C(C)=O)c1ccccc12.
What is the InChIKey of ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate?
The InChIKey is JRGDFVNHEOLBRL-UESRRSCYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-24-17(22)16-12-8-9-13(10-12)19(16)14-6-4-5-7-15(14)20(11(2)21)18(19)23/h4-9,12-13,16H,3,10H2,1-2H3/t12-,13+,16-,19-/m1/s1.
What are the key properties of ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate?
ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 127050611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).