5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C29H27N3OS — CID 74693695

About 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 74693695) has the molecular formula C29H27N3OS and a molecular weight of 465.62 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 74693695
• Molecular Formula: C29H27N3OS
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.19
• IUPAC Name: 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1cc(CN2CC3CC(C2)c2ccc(-c4cc5ccccc5s4)c(=O)n2C3)c2ccccc21
• InChI: InChI=1S/C29H27N3OS/c1-30-16-22(23-7-3-4-8-26(23)30)18-31-14-19-12-21(17-31)25-11-10-24(29(33)32(25)15-19)28-13-20-6-2-5-9-27(20)34-28/h2-11,13,16,19,21H,12,14-15,17-18H2,1H3
• InChIKey: QHHIMBUXCDWULT-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 30.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 74693695) is 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1cc(CN2CC3CC(C2)c2ccc(-c4cc5ccccc5s4)c(=O)n2C3)c2ccccc21.

What is the InChIKey of 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is QHHIMBUXCDWULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3OS/c1-30-16-22(23-7-3-4-8-26(23)30)18-31-14-19-12-21(17-31)25-11-10-24(29(33)32(25)15-19)28-13-20-6-2-5-9-27(20)34-28/h2-11,13,16,19,21H,12,14-15,17-18H2,1H3.

What are the key properties of 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 465.62 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 74693695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).