methyl (Z)-3-[(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]-2-methoxyprop-2-enoate

C22H28N2O4 — CID 163086039

IUPACmethyl (Z)-3-[(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]-2-methoxyprop-2-enoate
SMILESCC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C=C(\OC)C(=O)OC
InChIInChI=1S/C22H28N2O4/c1-4-14-13-24-10-9-22(16-7-5-6-8-17(16)23-21(22)26)19(24)12-15(14)11-18(27-2)20(25)28-3/h5-8,11,14-15,19H,4,9-10,12-13H2,1-3H3,(H,23,26)/b18-11-/t14-,15-,19-,22-/m0/s1
InChIKeyCHASADHUGZYMJT-LJMJVRINSA-N
MW384.48 g/mol
LogP2.70
Rot. Bonds4

About methyl (Z)-3-[(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]-2-methoxyprop-2-enoate

methyl (Z)-3-[(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]-2-methoxyprop-2-enoate (PubChem CID 163086039) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl (Z)-3-[(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]-2-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(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]-2-methoxyprop-2-enoate
PubChem CID163086039
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl (Z)-3-[(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]-2-methoxyprop-2-enoate
SMILESCC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C=C(\OC)C(=O)OC
InChIInChI=1S/C22H28N2O4/c1-4-14-13-24-10-9-22(16-7-5-6-8-17(16)23-21(22)26)19(24)12-15(14)11-18(27-2)20(25)28-3/h5-8,11,14-15,19H,4,9-10,12-13H2,1-3H3,(H,23,26)/b18-11-/t14-,15-,19-,22-/m0/s1
InChIKeyCHASADHUGZYMJT-LJMJVRINSA-N
XLogP2.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-[(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]-2-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(6'S,7'R)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-4-hydroxybut-2-enoate
CID 153281479
(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
methyl 2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-hydroxypropanoate
CID 118894193
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 (3R,5'aR,8'S,9'R,9'aS,10'aS)-8'-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 15109290
methyl (2R)-2-[(3R,7'R,8'aS)-6'-ethylidene-2-oxospiro[1H-indole-3,1'-2,3,5,7,8,8a-hexahydroindolizine]-7'-yl]-3-hydroxypropanoate
CID 163079715
methyl (1R,4R,4aS,5aS,6R,10aS)-1-methyl-2'-oxospiro[1,3,4,4a,5,5a,7,8,10,10a-decahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 163040761
methyl (1R,11S,12S,17S)-12-(2-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 163022249
methyl (10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 5319855

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(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]-2-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-3-[(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]-2-methoxyprop-2-enoate (CID 163086039) is methyl (Z)-3-[(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]-2-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(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]-2-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(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]-2-methoxyprop-2-enoate is CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C=C(\OC)C(=O)OC.
What is the InChIKey of methyl (Z)-3-[(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]-2-methoxyprop-2-enoate?
The InChIKey is CHASADHUGZYMJT-LJMJVRINSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-14-13-24-10-9-22(16-7-5-6-8-17(16)23-21(22)26)19(24)12-15(14)11-18(27-2)20(25)28-3/h5-8,11,14-15,19H,4,9-10,12-13H2,1-3H3,(H,23,26)/b18-11-/t14-,15-,19-,22-/m0/s1.
What are the key properties of methyl (Z)-3-[(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]-2-methoxyprop-2-enoate?
methyl (Z)-3-[(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]-2-methoxyprop-2-enoate has a molecular weight of 384.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(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]-2-methoxyprop-2-enoate is sourced from PubChem (CID 163086039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).