(1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

C26H25N3O — CID 136636401

About (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

(1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (PubChem CID 136636401) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

Molecular Properties

• Compound Name: (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
• PubChem CID: 136636401
• Molecular Formula: C26H25N3O
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.20
• IUPAC Name: (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
• SMILES: CC=C1[C@H]2C=C(C)C[C@]1(/N=C/C=Cc1c[nH]c3ccccc13)c1ccc(=O)[nH]c1C2
• InChI: InChI=1S/C26H25N3O/c1-3-21-19-13-17(2)15-26(21,22-10-11-25(30)29-24(22)14-19)28-12-6-7-18-16-27-23-9-5-4-8-20(18)23/h3-13,16,19,27H,14-15H2,1-2H3,(H,29,30)/b7-6?,21-3?,28-12+/t19-,26+/m0/s1
• InChIKey: XELIGWNHKQGEJM-BTQHQGDHSA-N
• XLogP: 5.30
• TPSA: 61.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?

The IUPAC name of (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CID 136636401) is (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

What is the SMILES notation for (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?

The canonical SMILES for (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is CC=C1[C@H]2C=C(C)C[C@]1(/N=C/C=Cc1c[nH]c3ccccc13)c1ccc(=O)[nH]c1C2.

What is the InChIKey of (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?

The InChIKey is XELIGWNHKQGEJM-BTQHQGDHSA-N. The full InChI is InChI=1S/C26H25N3O/c1-3-21-19-13-17(2)15-26(21,22-10-11-25(30)29-24(22)14-19)28-12-6-7-18-16-27-23-9-5-4-8-20(18)23/h3-13,16,19,27H,14-15H2,1-2H3,(H,29,30)/b7-6?,21-3?,28-12+/t19-,26+/m0/s1.

What are the key properties of (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?

(1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one has a molecular weight of 395.51 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-13-ethylidene-1-[3-(1H-indol-3-yl)prop-2-enylideneamino]-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is sourced from PubChem (CID 136636401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).