(1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one

C20H26N2O2 — CID 638243

IUPAC(1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one
SMILESCC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(CC[C@]31Nc3ccc(OC)cc3C1=O)C2
InChIInChI=1S/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3/t12-,13+,16-,18+,20-/m0/s1
InChIKeyDQOMBBVESFBJLX-URIXZAGRSA-N
MW326.44 g/mol
LogP3.18
Rot. Bonds2

About (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one

(1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one (PubChem CID 638243) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one.

Molecular Properties

Compound Name(1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one
PubChem CID638243
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one
SMILESCC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(CC[C@]31Nc3ccc(OC)cc3C1=O)C2
InChIInChI=1S/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3/t12-,13+,16-,18+,20-/m0/s1
InChIKeyDQOMBBVESFBJLX-URIXZAGRSA-N
XLogP3.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one?
The IUPAC name of (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one (CID 638243) is (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one.
What is the SMILES notation for (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one?
The canonical SMILES for (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one is CC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(CC[C@]31Nc3ccc(OC)cc3C1=O)C2.
What is the InChIKey of (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one?
The InChIKey is DQOMBBVESFBJLX-URIXZAGRSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3/t12-,13+,16-,18+,20-/m0/s1.
What are the key properties of (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one?
(1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one has a molecular weight of 326.44 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,7'S,8'R,9'R)-9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one is sourced from PubChem (CID 638243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).