4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide

C24H22N4O3 — CID 18832791

About 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide

4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide (PubChem CID 18832791) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide.

Molecular Properties

• Compound Name: 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide
• PubChem CID: 18832791
• Molecular Formula: C24H22N4O3
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.17
• IUPAC Name: 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide
• SMILES: Cc1ccc2[nH]c(-c3ccccn3)c(CCCC(=O)Nc3cccc([N+](=O)[O-])c3)c2c1
• InChI: InChI=1S/C24H22N4O3/c1-16-11-12-21-20(14-16)19(24(27-21)22-9-2-3-13-25-22)8-5-10-23(29)26-17-6-4-7-18(15-17)28(30)31/h2-4,6-7,9,11-15,27H,5,8,10H2,1H3,(H,26,29)
• InChIKey: GAAVTUWCZGOKNL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 100.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	5.41
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 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide?

The IUPAC name of 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide (CID 18832791) is 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide.

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

The canonical SMILES for 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide is Cc1ccc2[nH]c(-c3ccccn3)c(CCCC(=O)Nc3cccc([N+](=O)[O-])c3)c2c1.

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

The InChIKey is GAAVTUWCZGOKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16-11-12-21-20(14-16)19(24(27-21)22-9-2-3-13-25-22)8-5-10-23(29)26-17-6-4-7-18(15-17)28(30)31/h2-4,6-7,9,11-15,27H,5,8,10H2,1H3,(H,26,29).

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

4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide has a molecular weight of 414.47 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide is sourced from PubChem (CID 18832791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).