ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate

C18H19NO3 — CID 169232063

IUPACethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1C=CC[C@]2(C1)C(=O)Nc1ccccc12
InChIInChI=1S/C18H19NO3/c1-2-22-16(20)10-9-13-6-5-11-18(12-13)14-7-3-4-8-15(14)19-17(18)21/h3-10,13H,2,11-12H2,1H3,(H,19,21)/b10-9+/t13-,18-/m1/s1
InChIKeyLCVIMGMLFBEKJI-VASKQELCSA-N
MW297.35 g/mol
LogP2.96
Rot. Bonds3

About ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate

ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate (PubChem CID 169232063) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate
PubChem CID169232063
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1C=CC[C@]2(C1)C(=O)Nc1ccccc12
InChIInChI=1S/C18H19NO3/c1-2-22-16(20)10-9-13-6-5-11-18(12-13)14-7-3-4-8-15(14)19-17(18)21/h3-10,13H,2,11-12H2,1H3,(H,19,21)/b10-9+/t13-,18-/m1/s1
InChIKeyLCVIMGMLFBEKJI-VASKQELCSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[3-(4-fluorophenyl)-2-oxo-1H-indol-3-yl]prop-2-enoate
CID 102100177
ethyl (E)-3-(2-oxo-1,3-dihydroindol-3-yl)prop-2-enoate
CID 174787391
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
ethyl 2-[(3R)-1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]acetate
CID 148646150
ethyl N-[[1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)piperidin-4-yl]methyl]carbamate
CID 134431901
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
CID 3042076
ethyl 3-(4-hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoate
CID 57152833
ethyl 3-methyl-2'-oxospiro[1,4-dihydropyrazole-5,3'-1H-indole]-4-carboxylate
CID 139227778

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate (CID 169232063) is ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1C=CC[C@]2(C1)C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate?
The InChIKey is LCVIMGMLFBEKJI-VASKQELCSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-22-16(20)10-9-13-6-5-11-18(12-13)14-7-3-4-8-15(14)19-17(18)21/h3-10,13H,2,11-12H2,1H3,(H,19,21)/b10-9+/t13-,18-/m1/s1.
What are the key properties of ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate?
ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate has a molecular weight of 297.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1'R,3R)-2-oxospiro[1H-indole-3,5'-cyclohex-2-ene]-1'-yl]prop-2-enoate is sourced from PubChem (CID 169232063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).