N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide

C25H23FN4O3 — CID 18833244

About N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide

N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18833244) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

• Compound Name: N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide
• PubChem CID: 18833244
• Molecular Formula: C25H23FN4O3
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide
• SMILES: Cc1cc(C)c(NC(=O)CCCc2c(-c3ccccn3)[nH]c3ccc(F)cc23)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H23FN4O3/c1-15-12-16(2)24(22(13-15)30(32)33)29-23(31)8-5-6-18-19-14-17(26)9-10-20(19)28-25(18)21-7-3-4-11-27-21/h3-4,7,9-14,28H,5-6,8H2,1-2H3,(H,29,31)
• InChIKey: GWFUWLDVYZPOPV-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 100.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide?

The IUPAC name of N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide (CID 18833244) is N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide.

What is the SMILES notation for N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide?

The canonical SMILES for N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide is Cc1cc(C)c(NC(=O)CCCc2c(-c3ccccn3)[nH]c3ccc(F)cc23)c([N+](=O)[O-])c1.

What is the InChIKey of N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide?

The InChIKey is GWFUWLDVYZPOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-15-12-16(2)24(22(13-15)30(32)33)29-23(31)8-5-6-18-19-14-17(26)9-10-20(19)28-25(18)21-7-3-4-11-27-21/h3-4,7,9-14,28H,5-6,8H2,1-2H3,(H,29,31).

What are the key properties of N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide?

N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 446.48 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethyl-6-nitrophenyl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18833244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).