methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate

C26H28N2O5S — CID 102277029

About methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate

methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate (PubChem CID 102277029) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
• PubChem CID: 102277029
• Molecular Formula: C26H28N2O5S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.17
• IUPAC Name: methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
• SMILES: CCC1(C(=O)OC)C(=O)CCN2CCc3c(n(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)[C@@H]21
• InChI: InChI=1S/C26H28N2O5S/c1-4-26(25(30)33-3)22(29)14-16-27-15-13-20-19-7-5-6-8-21(19)28(23(20)24(26)27)34(31,32)18-11-9-17(2)10-12-18/h5-12,24H,4,13-16H2,1-3H3/t24-,26?/m1/s1
• InChIKey: YFGJWGPTPQUTTO-RMVMEJTISA-N
• XLogP: 3.63
• TPSA: 85.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate?

The IUPAC name of methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate (CID 102277029) is methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate.

What is the SMILES notation for methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate?

The canonical SMILES for methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate is CCC1(C(=O)OC)C(=O)CCN2CCc3c(n(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)[C@@H]21.

What is the InChIKey of methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate?

The InChIKey is YFGJWGPTPQUTTO-RMVMEJTISA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-4-26(25(30)33-3)22(29)14-16-27-15-13-20-19-7-5-6-8-21(19)28(23(20)24(26)27)34(31,32)18-11-9-17(2)10-12-18/h5-12,24H,4,13-16H2,1-3H3/t24-,26?/m1/s1.

What are the key properties of methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate?

methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate is sourced from PubChem (CID 102277029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).