N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide

C35H36N6O3 — CID 16662398

About N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide

N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide (PubChem CID 16662398) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
• PubChem CID: 16662398
• Molecular Formula: C35H36N6O3
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.28
• IUPAC Name: N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCC/N=c3/ccccn3O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
• InChI: InChI=1S/C35H36N6O3/c1-23-28(29-20-27(44-2)15-16-30(29)38-23)21-34(42)39-31(11-5-7-17-36-33-12-6-8-18-41(33)43)35-37-22-32(40-35)26-14-13-24-9-3-4-10-25(24)19-26/h3-4,6,8-10,12-16,18-20,22,31,38,43H,5,7,11,17,21H2,1-2H3,(H,37,40)(H,39,42)/b36-33-/t31-/m0/s1
• InChIKey: BKSODJLVXYFVQD-WGPJMQLGSA-N
• XLogP: 6.24
• TPSA: 120.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide (CID 16662398) is N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCC/N=c3/ccccn3O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.

What is the InChIKey of N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

The InChIKey is BKSODJLVXYFVQD-WGPJMQLGSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-23-28(29-20-27(44-2)15-16-30(29)38-23)21-34(42)39-31(11-5-7-17-36-33-12-6-8-18-41(33)43)35-37-22-32(40-35)26-14-13-24-9-3-4-10-25(24)19-26/h3-4,6,8-10,12-16,18-20,22,31,38,43H,5,7,11,17,21H2,1-2H3,(H,37,40)(H,39,42)/b36-33-/t31-/m0/s1.

What are the key properties of N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 588.71 g/mol, XLogP of 6.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-[(1-hydroxy-2-pyridinylidene)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 16662398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).