2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid

C28H26N4O4 — CID 74836651

About 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid

2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid (PubChem CID 74836651) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid
• PubChem CID: 74836651
• Molecular Formula: C28H26N4O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid
• SMILES: O=C(Nc1ccc2[nH]cc(C(C(=O)O)N3CC4CC(C3)c3cccc(=O)n3C4)c2c1)c1ccccc1
• InChI: InChI=1S/C28H26N4O4/c33-25-8-4-7-24-19-11-17(15-32(24)25)14-31(16-19)26(28(35)36)22-13-29-23-10-9-20(12-21(22)23)30-27(34)18-5-2-1-3-6-18/h1-10,12-13,17,19,26,29H,11,14-16H2,(H,30,34)(H,35,36)
• InChIKey: GRHGSMGHAGADNA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 107.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid?

The IUPAC name of 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid (CID 74836651) is 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid.

What is the SMILES notation for 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid?

The canonical SMILES for 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid is O=C(Nc1ccc2[nH]cc(C(C(=O)O)N3CC4CC(C3)c3cccc(=O)n3C4)c2c1)c1ccccc1.

What is the InChIKey of 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid?

The InChIKey is GRHGSMGHAGADNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c33-25-8-4-7-24-19-11-17(15-32(24)25)14-31(16-19)26(28(35)36)22-13-29-23-10-9-20(12-21(22)23)30-27(34)18-5-2-1-3-6-18/h1-10,12-13,17,19,26,29H,11,14-16H2,(H,30,34)(H,35,36).

What are the key properties of 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid?

2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid has a molecular weight of 482.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-benzamido-1H-indol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetic acid is sourced from PubChem (CID 74836651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).