N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide

C31H28N6O — CID 67269909

About N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide

N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide (PubChem CID 67269909) has the molecular formula C31H28N6O and a molecular weight of 500.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide
• PubChem CID: 67269909
• Molecular Formula: C31H28N6O
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.23
• IUPAC Name: N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide
• SMILES: Cc1[nH]c2ccccc2c1CCNCc1cnc(-c2ccc(C(=O)Nc3ccccc3N)cc2)c(C#N)c1
• InChI: InChI=1S/C31H28N6O/c1-20-25(26-6-2-4-8-28(26)36-20)14-15-34-18-21-16-24(17-32)30(35-19-21)22-10-12-23(13-11-22)31(38)37-29-9-5-3-7-27(29)33/h2-13,16,19,34,36H,14-15,18,33H2,1H3,(H,37,38)
• InChIKey: VEJWSOGARQCTMM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 119.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide (CID 67269909) is N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide is Cc1[nH]c2ccccc2c1CCNCc1cnc(-c2ccc(C(=O)Nc3ccccc3N)cc2)c(C#N)c1.

What is the InChIKey of N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide?

The InChIKey is VEJWSOGARQCTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O/c1-20-25(26-6-2-4-8-28(26)36-20)14-15-34-18-21-16-24(17-32)30(35-19-21)22-10-12-23(13-11-22)31(38)37-29-9-5-3-7-27(29)33/h2-13,16,19,34,36H,14-15,18,33H2,1H3,(H,37,38).

What are the key properties of N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide?

N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide has a molecular weight of 500.61 g/mol, XLogP of 5.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[3-cyano-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 67269909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).