3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid

C32H37F3N4O5 — CID 171928591

About 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid

3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 171928591) has the molecular formula C32H37F3N4O5 and a molecular weight of 614.67 g/mol. Its IUPAC name is 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171928591
• Molecular Formula: C32H37F3N4O5
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.27
• IUPAC Name: 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2c(OC)cccc12)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H36N4O3.C2HF3O2/c1-3-23(35)13-8-5-9-15-25(30-32-20-26(34-30)21-11-6-4-7-12-21)33-28(36)18-17-22-19-31-29-24(22)14-10-16-27(29)37-2;3-2(4,5)1(6)7/h4,6-7,10-12,14,16,19-20,25,31H,3,5,8-9,13,15,17-18H2,1-2H3,(H,32,34)(H,33,36);(H,6,7)/t25-;/m0./s1
• InChIKey: LZTTVIHZWCQGBZ-UQIIZPHYSA-N
• XLogP: 6.92
• TPSA: 137.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid (CID 171928591) is 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2c(OC)cccc12)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is LZTTVIHZWCQGBZ-UQIIZPHYSA-N. The full InChI is InChI=1S/C30H36N4O3.C2HF3O2/c1-3-23(35)13-8-5-9-15-25(30-32-20-26(34-30)21-11-6-4-7-12-21)33-28(36)18-17-22-19-31-29-24(22)14-10-16-27(29)37-2;3-2(4,5)1(6)7/h4,6-7,10-12,14,16,19-20,25,31H,3,5,8-9,13,15,17-18H2,1-2H3,(H,32,34)(H,33,36);(H,6,7)/t25-;/m0./s1.

What are the key properties of 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid?

3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.67 g/mol, XLogP of 6.92, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-methoxy-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)nonyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).