(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine

C21H28N2 — CID 165020189

About (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine

(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine (PubChem CID 165020189) has the molecular formula C21H28N2 and a molecular weight of 309.48 g/mol. Its IUPAC name is (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine.

Molecular Properties

• Compound Name: (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
• PubChem CID: 165020189
• Molecular Formula: C21H28N2
• Molecular Weight: 309.48 g/mol
• Exact Mass: 309.23
• IUPAC Name: (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
• SMILES: [2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2ccccc12
• InChI: InChI=1S/C21H28N2/c1-4-14(3)18-12-20-21-17(10-11-23(20)13-15(18)5-2)16-8-6-7-9-19(16)22-21/h4,6-9,15,18,20,22H,5,10-13H2,1-3H3/b14-4-/t15-,18-,20+/m1/s1/i20D
• InChIKey: WVOJTGXXZWUYFB-ONGCDGCSSA-N
• XLogP: 5.08
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	309.48
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine?

The IUPAC name of (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine (CID 165020189) is (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine.

What is the SMILES notation for (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine?

The canonical SMILES for (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine is [2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2ccccc12.

What is the InChIKey of (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine?

The InChIKey is WVOJTGXXZWUYFB-ONGCDGCSSA-N. The full InChI is InChI=1S/C21H28N2/c1-4-14(3)18-12-20-21-17(10-11-23(20)13-15(18)5-2)16-8-6-7-9-19(16)22-21/h4,6-9,15,18,20,22H,5,10-13H2,1-3H3/b14-4-/t15-,18-,20+/m1/s1/i20D.

What are the key properties of (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine?

(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine has a molecular weight of 309.48 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine is sourced from PubChem (CID 165020189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).