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

C22H30N2O3 — CID 162912100

IUPACmethyl 3-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
SMILESCC[C@]1(CCC(=O)OC)CCCN2CC[C@@]3(C(=O)N(C)c4ccccc43)[C@H]21
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-FCEUIQTBSA-N
MW370.49 g/mol
LogP3.12
Rot. Bonds4

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

methyl 3-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate (PubChem CID 162912100) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl 3-[(1S,8R,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-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
PubChem CID162912100
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Namemethyl 3-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
SMILESCC[C@]1(CCC(=O)OC)CCCN2CC[C@@]3(C(=O)N(C)c4ccccc43)[C@H]21
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-FCEUIQTBSA-N
XLogP3.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1S,8R,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-[(1S,8R,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-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate (CID 162912100) is methyl 3-[(1S,8R,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-[(1S,8R,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-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate is CC[C@]1(CCC(=O)OC)CCCN2CC[C@@]3(C(=O)N(C)c4ccccc43)[C@H]21.
What is the InChIKey of methyl 3-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate?
The InChIKey is YARGJPJBVSIYIX-FCEUIQTBSA-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-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate?
methyl 3-[(1S,8R,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 370.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,8R,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 162912100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).