(2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one

C26H38N2O3 — CID 130473932

About (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one

(2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one (PubChem CID 130473932) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one.

Molecular Properties

• Compound Name: (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one
• PubChem CID: 130473932
• Molecular Formula: C26H38N2O3
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.29
• IUPAC Name: (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one
• SMILES: CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(C)(C)CC
• InChI: InChI=1S/C26H38N2O3/c1-7-17-15-28-13-12-26(24(29)23-20(27-26)10-9-11-21(23)31-6)22(28)14-18(17)19(16-30-5)25(3,4)8-2/h9-11,16-18,22,27H,7-8,12-15H2,1-6H3/b19-16+/t17-,18+,22+,26+/m1/s1
• InChIKey: TUTWIJIANMKIKO-GWPDELCMSA-N
• XLogP: 5.13
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one?

The IUPAC name of (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one (CID 130473932) is (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one.

What is the SMILES notation for (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one?

The canonical SMILES for (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one is CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(C)(C)CC.

What is the InChIKey of (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one?

The InChIKey is TUTWIJIANMKIKO-GWPDELCMSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-7-17-15-28-13-12-26(24(29)23-20(27-26)10-9-11-21(23)31-6)22(28)14-18(17)19(16-30-5)25(3,4)8-2/h9-11,16-18,22,27H,7-8,12-15H2,1-6H3/b19-16+/t17-,18+,22+,26+/m1/s1.

What are the key properties of (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one?

(2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one has a molecular weight of 426.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-7'-[(E)-1-methoxy-3,3-dimethylpent-1-en-2-yl]spiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-3-one is sourced from PubChem (CID 130473932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).