(3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine

C27H32N2O3S — CID 158189391

About (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine

(3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine (PubChem CID 158189391) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine.

Molecular Properties

• Compound Name: (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine
• PubChem CID: 158189391
• Molecular Formula: C27H32N2O3S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.21
• IUPAC Name: (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine
• SMILES: CC=C1C[C@H]2c3c(c4c(OC)cccc4n3S(=O)(=O)c3ccc(C)cc3)CCN2C[C@H]1CC
• InChI: InChI=1S/C27H32N2O3S/c1-5-19-16-24-27-22(14-15-28(24)17-20(19)6-2)26-23(8-7-9-25(26)32-4)29(27)33(30,31)21-12-10-18(3)11-13-21/h5,7-13,20,24H,6,14-17H2,1-4H3/t20-,24+/m1/s1
• InChIKey: MXQINWFJNJCXFY-YKSBVNFPSA-N
• XLogP: 5.47
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine?

The IUPAC name of (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine (CID 158189391) is (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine.

What is the SMILES notation for (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine?

The canonical SMILES for (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine is CC=C1C[C@H]2c3c(c4c(OC)cccc4n3S(=O)(=O)c3ccc(C)cc3)CCN2C[C@H]1CC.

What is the InChIKey of (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine?

The InChIKey is MXQINWFJNJCXFY-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-5-19-16-24-27-22(14-15-28(24)17-20(19)6-2)26-23(8-7-9-25(26)32-4)29(27)33(30,31)21-12-10-18(3)11-13-21/h5,7-13,20,24H,6,14-17H2,1-4H3/t20-,24+/m1/s1.

What are the key properties of (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine?

(3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine has a molecular weight of 464.63 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,12bS)-3-ethyl-2-ethylidene-8-methoxy-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine is sourced from PubChem (CID 158189391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).