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

C23H29FN2O5 — CID 146389215

IUPACmethyl (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
SMILESCC[C@@H]1CN2CC[C@]3(Nc4cc(F)cc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H29FN2O5/c1-5-13-11-26-7-6-23(19(26)10-15(13)16(12-29-2)22(28)31-4)21(27)20-17(25-23)8-14(24)9-18(20)30-3/h8-9,12-13,15,19,25H,5-7,10-11H2,1-4H3/b16-12+/t13-,15+,19+,23+/m1/s1
InChIKeyYXZNBHWPCBCMHV-JSEPCSGTSA-N
MW432.49 g/mol
LogP3.01
Rot. Bonds5

About 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

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 (PubChem CID 146389215) has the molecular formula C23H29FN2O5 and a molecular weight of 432.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID146389215
Molecular FormulaC23H29FN2O5
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Namemethyl (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
SMILESCC[C@@H]1CN2CC[C@]3(Nc4cc(F)cc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H29FN2O5/c1-5-13-11-26-7-6-23(19(26)10-15(13)16(12-29-2)22(28)31-4)21(27)20-17(25-23)8-14(24)9-18(20)30-3/h8-9,12-13,15,19,25H,5-7,10-11H2,1-4H3/b16-12+/t13-,15+,19+,23+/m1/s1
InChIKeyYXZNBHWPCBCMHV-JSEPCSGTSA-N
XLogP3.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.01
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,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 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-[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)-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
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-(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
(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
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
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-[(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
(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
methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate
CID 71465837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN2CC[C@]3(Nc4cc(F)cc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is YXZNBHWPCBCMHV-JSEPCSGTSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-5-13-11-26-7-6-23(19(26)10-15(13)16(12-29-2)22(28)31-4)21(27)20-17(25-23)8-14(24)9-18(20)30-3/h8-9,12-13,15,19,25H,5-7,10-11H2,1-4H3/b16-12+/t13-,15+,19+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 432.49 g/mol, XLogP of 3.01, 5 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,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 is sourced from PubChem (CID 146389215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).