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

C22H28N2O5 — CID 162817789

IUPACmethyl 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
SMILESCCC1CN2CCC3(C(=O)Nc4ccc(O)cc43)C2CC1C(=COC)C(=O)OC
InChIInChI=1S/C22H28N2O5/c1-4-13-11-24-8-7-22(17-9-14(25)5-6-18(17)23-21(22)27)19(24)10-15(13)16(12-28-2)20(26)29-3/h5-6,9,12-13,15,19,25H,4,7-8,10-11H2,1-3H3,(H,23,27)
InChIKeyZLAQEBYJLAMBCB-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.41
Rot. Bonds4

About 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

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 (PubChem CID 162817789) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162817789
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 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
SMILESCCC1CN2CCC3(C(=O)Nc4ccc(O)cc43)C2CC1C(=COC)C(=O)OC
InChIInChI=1S/C22H28N2O5/c1-4-13-11-24-8-7-22(17-9-14(25)5-6-18(17)23-21(22)27)19(24)10-15(13)16(12-28-2)20(26)29-3/h5-6,9,12-13,15,19,25H,4,7-8,10-11H2,1-3H3,(H,23,27)
InChIKeyZLAQEBYJLAMBCB-UHFFFAOYSA-N
XLogP2.41
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CN2CCC3(C(=O)Nc4ccc(O)cc43)C2CC1C(=COC)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is ZLAQEBYJLAMBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-4-13-11-24-8-7-22(17-9-14(25)5-6-18(17)23-21(22)27)19(24)10-15(13)16(12-28-2)20(26)29-3/h5-6,9,12-13,15,19,25H,4,7-8,10-11H2,1-3H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 400.48 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162817789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).