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

C34H40N6O3 — CID 16662551

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

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide (PubChem CID 16662551) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide
• PubChem CID: 16662551
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide
• SMILES: CCCNC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
• InChI: InChI=1S/C34H40N6O3/c1-4-16-35-34(42)36-17-8-7-11-30(33-37-21-31(40-33)25-13-12-23-9-5-6-10-24(23)18-25)39-32(41)20-27-22(2)38-29-15-14-26(43-3)19-28(27)29/h5-6,9-10,12-15,18-19,21,30,38H,4,7-8,11,16-17,20H2,1-3H3,(H,37,40)(H,39,41)(H2,35,36,42)/t30-/m0/s1
• InChIKey: GONUUKKWGQYUJK-PMERELPUSA-N
• XLogP: 6.31
• TPSA: 123.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
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 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide?

The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide (CID 16662551) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide.

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

The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide is CCCNC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.

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

The InChIKey is GONUUKKWGQYUJK-PMERELPUSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-4-16-35-34(42)36-17-8-7-11-30(33-37-21-31(40-33)25-13-12-23-9-5-6-10-24(23)18-25)39-32(41)20-27-22(2)38-29-15-14-26(43-3)19-28(27)29/h5-6,9-10,12-15,18-19,21,30,38H,4,7-8,11,16-17,20H2,1-3H3,(H,37,40)(H,39,41)(H2,35,36,42)/t30-/m0/s1.

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

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide has a molecular weight of 580.73 g/mol, XLogP of 6.31, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-(propylcarbamoylamino)pentyl]acetamide is sourced from PubChem (CID 16662551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).