LJDABAFUDBTGJZ-UHFFFAOYSA-N

C₂₀H₁₅N₃O — CID 15602889

About LJDABAFUDBTGJZ-UHFFFAOYSA-N

LJDABAFUDBTGJZ-UHFFFAOYSA-N (PubChem CID 15602889) has the molecular formula C₂₀H₁₅N₃O and a molecular weight of 313.36 g/mol. Its IUPAC name is [3-amino-5-(1H-indol-4-yl)phenyl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: LJDABAFUDBTGJZ-UHFFFAOYSA-N
• PubChem CID: 15602889
• Molecular Formula: C₂₀H₁₅N₃O
• Molecular Weight: 313.36 g/mol
• Exact Mass: 313.12
• IUPAC Name: [3-amino-5-(1H-indol-4-yl)phenyl]-pyridin-3-ylmethanone
• SMILES: Nc1cc(C(=O)c2cccnc2)cc(-c2cccc3[nH]ccc23)c1
• InChI: InChI=1S/C20H15N3O/c21-16-10-14(17-4-1-5-19-18(17)6-8-23-19)9-15(11-16)20(24)13-3-2-7-22-12-13/h1-12,23H,21H2
• InChIKey: LJDABAFUDBTGJZ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 71.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.36
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of LJDABAFUDBTGJZ-UHFFFAOYSA-N?

The IUPAC name of LJDABAFUDBTGJZ-UHFFFAOYSA-N (CID 15602889) is [3-amino-5-(1H-indol-4-yl)phenyl]-pyridin-3-ylmethanone.

What is the SMILES notation for LJDABAFUDBTGJZ-UHFFFAOYSA-N?

The canonical SMILES for LJDABAFUDBTGJZ-UHFFFAOYSA-N is Nc1cc(C(=O)c2cccnc2)cc(-c2cccc3[nH]ccc23)c1.

What is the InChIKey of LJDABAFUDBTGJZ-UHFFFAOYSA-N?

The InChIKey is LJDABAFUDBTGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O/c21-16-10-14(17-4-1-5-19-18(17)6-8-23-19)9-15(11-16)20(24)13-3-2-7-22-12-13/h1-12,23H,21H2.

What are the key properties of LJDABAFUDBTGJZ-UHFFFAOYSA-N?

LJDABAFUDBTGJZ-UHFFFAOYSA-N has a molecular weight of 313.36 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for LJDABAFUDBTGJZ-UHFFFAOYSA-N is sourced from PubChem (CID 15602889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15602889 — identifiers, structure, computed properties (public domain)

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