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

C18H19NO3 — CID 127050948

IUPACethyl (1S,2R,3R,4R)-1'-methyl-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)c1ccccc12
InChIInChI=1S/C18H19NO3/c1-3-22-16(20)15-11-8-9-12(10-11)18(15)13-6-4-5-7-14(13)19(2)17(18)21/h4-9,11-12,15H,3,10H2,1-2H3/t11-,12+,15+,18+/m1/s1
InChIKeySBBJHDXTLYVHCY-XHUUTOEUSA-N
MW297.35 g/mol
LogP2.29
Rot. Bonds2

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

ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate (PubChem CID 127050948) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
PubChem CID127050948
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameethyl (1S,2R,3R,4R)-1'-methyl-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)c1ccccc12
InChIInChI=1S/C18H19NO3/c1-3-22-16(20)15-11-8-9-12(10-11)18(15)13-6-4-5-7-14(13)19(2)17(18)21/h4-9,11-12,15H,3,10H2,1-2H3/t11-,12+,15+,18+/m1/s1
InChIKeySBBJHDXTLYVHCY-XHUUTOEUSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate (CID 127050948) is ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R)-1'-methyl-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)c1ccccc12.
What is the InChIKey of ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate?
The InChIKey is SBBJHDXTLYVHCY-XHUUTOEUSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-22-16(20)15-11-8-9-12(10-11)18(15)13-6-4-5-7-14(13)19(2)17(18)21/h4-9,11-12,15H,3,10H2,1-2H3/t11-,12+,15+,18+/m1/s1.
What are the key properties of ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate?
ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 127050948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).