N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide

C30H35BrN4O3 — CID 87331965

About N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide

N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide (PubChem CID 87331965) has the molecular formula C30H35BrN4O3 and a molecular weight of 579.54 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
• PubChem CID: 87331965
• Molecular Formula: C30H35BrN4O3
• Molecular Weight: 579.54 g/mol
• Exact Mass: 578.19
• IUPAC Name: N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cccc(Br)c2)[nH]1
• InChI: InChI=1S/C30H35BrN4O3/c1-4-22(36)11-6-5-7-12-27(30-32-18-28(35-30)20-9-8-10-21(31)15-20)34-29(37)17-24-19(2)33-26-14-13-23(38-3)16-25(24)26/h8-10,13-16,18,27,33H,4-7,11-12,17H2,1-3H3,(H,32,35)(H,34,37)/t27-/m0/s1
• InChIKey: WZHQUWDIISPCHI-MHZLTWQESA-N
• XLogP: 6.97
• TPSA: 99.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide (CID 87331965) is N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cccc(Br)c2)[nH]1.

What is the InChIKey of N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

The InChIKey is WZHQUWDIISPCHI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35BrN4O3/c1-4-22(36)11-6-5-7-12-27(30-32-18-28(35-30)20-9-8-10-21(31)15-20)34-29(37)17-24-19(2)33-26-14-13-23(38-3)16-25(24)26/h8-10,13-16,18,27,33H,4-7,11-12,17H2,1-3H3,(H,32,35)(H,34,37)/t27-/m0/s1.

What are the key properties of N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide?

N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 579.54 g/mol, XLogP of 6.97, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]-7-oxononyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 87331965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).