methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

C23H27N3O4 — CID 122656132

IUPACmethyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@]3(Nc4cccc(C#N)c4C3=O)C2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H27N3O4/c1-4-14-12-26-9-8-23(19(26)10-16(14)17(13-29-2)22(28)30-3)21(27)20-15(11-24)6-5-7-18(20)25-23/h5-7,13-14,16,19,25H,4,8-10,12H2,1-3H3/b17-13+/t14-,16+,19?,23+/m1/s1
InChIKeyZJBWZCZZHDSXLW-RTRQUWBVSA-N
MW409.49 g/mol
LogP2.73
Rot. Bonds4

About methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate (PubChem CID 122656132) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
PubChem CID122656132
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@]3(Nc4cccc(C#N)c4C3=O)C2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H27N3O4/c1-4-14-12-26-9-8-23(19(26)10-16(14)17(13-29-2)22(28)30-3)21(27)20-15(11-24)6-5-7-18(20)25-23/h5-7,13-14,16,19,25H,4,8-10,12H2,1-3H3/b17-13+/t14-,16+,19?,23+/m1/s1
InChIKeyZJBWZCZZHDSXLW-RTRQUWBVSA-N
XLogP2.73
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate with MolForge

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Related Compounds

methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-5-methyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 178142584
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-(5-methylthiophen-2-yl)-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 178142599
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-3-oxo-4-(2-phenylethoxy)spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 178142604
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-[3-(4-fluorophenyl)propyl]-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 178142621
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-6-fluoro-4-methoxy-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 146389215
methyl (E)-2-[(3S,6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 66545963
methyl (E)-2-[(3R,6'R,7'S,8'aR)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 90468042
methyl (E)-2-[(3R,6'R,7'R,8'aR)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 125463300
(E)-2-[(6'S,7'S)-6'-ethyl-5-(furan-3-yl)-4-methoxy-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid
CID 122656252
(2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one
CID 130473932
methyl 2-(6'-ethyl-5-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate
CID 162817789
(Z)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid
CID 134715415

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate (CID 122656132) is methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate is CC[C@@H]1CN2CC[C@]3(Nc4cccc(C#N)c4C3=O)C2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate?
The InChIKey is ZJBWZCZZHDSXLW-RTRQUWBVSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-14-12-26-9-8-23(19(26)10-16(14)17(13-29-2)22(28)30-3)21(27)20-15(11-24)6-5-7-18(20)25-23/h5-7,13-14,16,19,25H,4,8-10,12H2,1-3H3/b17-13+/t14-,16+,19?,23+/m1/s1.
What are the key properties of methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate has a molecular weight of 409.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 122656132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).