methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate

C22H30N2O3 — CID 21628860

IUPACmethyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
SMILESCC[C@]1(CCCN2[C@H]1[C@@]3(CC2)C4=CC=CC=C4N(C3=O)C)CCC(=O)OC
InChIInChI=1S/C22H30N2O3/c1-4-21(12-10-18(25)27-3)11-7-14-24-15-13-22(19(21)24)16-8-5-6-9-17(16)23(2)20(22)26/h5-6,8-9,19H,4,7,10-15H2,1-3H3/t19-,21+,22-/m1/s1
InChIKeyYARGJPJBVSIYIX-BAGYTPMASA-N
MW370.50 g/mol
LogP2.70
Rot. Bonds5

About methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate

methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate (PubChem CID 21628860) has the molecular formula C22H30N2O3 and a molecular weight of 370.50 g/mol. Its IUPAC name is methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
PubChem CID21628860
Molecular FormulaC22H30N2O3
Molecular Weight370.50 g/mol
Exact Mass370.23
IUPAC Namemethyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
SMILESCC[C@]1(CCCN2[C@H]1[C@@]3(CC2)C4=CC=CC=C4N(C3=O)C)CCC(=O)OC
InChIInChI=1S/C22H30N2O3/c1-4-21(12-10-18(25)27-3)11-7-14-24-15-13-22(19(21)24)16-8-5-6-9-17(16)23(2)20(22)26/h5-6,8-9,19H,4,7,10-15H2,1-3H3/t19-,21+,22-/m1/s1
InChIKeyYARGJPJBVSIYIX-BAGYTPMASA-N
XLogP2.70
TPSA49.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity608

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate?
The IUPAC name of methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate (CID 21628860) is methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate is CC[C@]1(CCCN2[C@H]1[C@@]3(CC2)C4=CC=CC=C4N(C3=O)C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate?
The InChIKey is YARGJPJBVSIYIX-BAGYTPMASA-N. The full InChI is InChI=1S/C22H30N2O3/c1-4-21(12-10-18(25)27-3)11-7-14-24-15-13-22(19(21)24)16-8-5-6-9-17(16)23(2)20(22)26/h5-6,8-9,19H,4,7,10-15H2,1-3H3/t19-,21+,22-/m1/s1.
What are the key properties of methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate?
methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate has a molecular weight of 370.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate is sourced from PubChem (CID 21628860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).