11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H29N3O3 — CID 163089400

About 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163089400) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 163089400
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COCCn1cc(CCC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c2ccccc21
• InChI: InChI=1S/C25H29N3O3/c1-31-12-11-26-16-19(21-5-2-3-6-23(21)26)9-10-24(29)27-14-18-13-20(17-27)22-7-4-8-25(30)28(22)15-18/h2-8,16,18,20H,9-15,17H2,1H3
• InChIKey: VGTZQJUDTWJXAB-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 56.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163089400) is 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COCCn1cc(CCC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c2ccccc21.

What is the InChIKey of 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is VGTZQJUDTWJXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-31-12-11-26-16-19(21-5-2-3-6-23(21)26)9-10-24(29)27-14-18-13-20(17-27)22-7-4-8-25(30)28(22)15-18/h2-8,16,18,20H,9-15,17H2,1H3.

What are the key properties of 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 419.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163089400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).