11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H20ClN3O2 — CID 123132709

About 11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 123132709) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 123132709
• Molecular Formula: C21H20ClN3O2
• Molecular Weight: 381.86 g/mol
• Exact Mass: 381.12
• IUPAC Name: 11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(Cn1ccc2ccc(Cl)cc21)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C21H20ClN3O2/c22-17-5-4-15-6-7-23(19(15)9-17)13-21(27)24-10-14-8-16(12-24)18-2-1-3-20(26)25(18)11-14/h1-7,9,14,16H,8,10-13H2
• InChIKey: YTUNHWJMAHQXNT-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 47.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.86
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 123132709) is 11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for 11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(Cn1ccc2ccc(Cl)cc21)N1CC2CC(C1)c1cccc(=O)n1C2.

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

The InChIKey is YTUNHWJMAHQXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-17-5-4-15-6-7-23(19(15)9-17)13-21(27)24-10-14-8-16(12-24)18-2-1-3-20(26)25(18)11-14/h1-7,9,14,16H,8,10-13H2.

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

11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 381.86 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 123132709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).