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

C27H25N3O3 — CID 74836619

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

2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-(2-phenyl-1H-indol-3-yl)acetic acid (PubChem CID 74836619) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-(2-phenyl-1H-indol-3-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-(2-phenyl-1H-indol-3-yl)acetic acid
• PubChem CID: 74836619
• Molecular Formula: C27H25N3O3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.19
• IUPAC Name: 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-(2-phenyl-1H-indol-3-yl)acetic acid
• SMILES: O=C(O)C(c1c(-c2ccccc2)[nH]c2ccccc12)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C27H25N3O3/c31-23-12-6-11-22-19-13-17(15-30(22)23)14-29(16-19)26(27(32)33)24-20-9-4-5-10-21(20)28-25(24)18-7-2-1-3-8-18/h1-12,17,19,26,28H,13-16H2,(H,32,33)
• InChIKey: YLZOZZYMECKTBE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 78.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-(2-phenyl-1H-indol-3-yl)acetic acid (CID 74836619) is 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-(2-phenyl-1H-indol-3-yl)acetic acid.

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

The canonical SMILES for 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-(2-phenyl-1H-indol-3-yl)acetic acid is O=C(O)C(c1c(-c2ccccc2)[nH]c2ccccc12)N1CC2CC(C1)c1cccc(=O)n1C2.

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

The InChIKey is YLZOZZYMECKTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c31-23-12-6-11-22-19-13-17(15-30(22)23)14-29(16-19)26(27(32)33)24-20-9-4-5-10-21(20)28-25(24)18-7-2-1-3-8-18/h1-12,17,19,26,28H,13-16H2,(H,32,33).

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

2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-(2-phenyl-1H-indol-3-yl)acetic acid has a molecular weight of 439.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-(2-phenyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 74836619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).