3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

C23H28N4OS — CID 46962091

About 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 46962091) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
• PubChem CID: 46962091
• Molecular Formula: C23H28N4OS
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.20
• IUPAC Name: 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
• SMILES: COc1ccc2[nH]c(CN(CCCn3ccnc3)Cc3ccc(C)s3)c(C)c2c1
• InChI: InChI=1S/C23H28N4OS/c1-17-5-7-20(29-17)14-27(11-4-10-26-12-9-24-16-26)15-23-18(2)21-13-19(28-3)6-8-22(21)25-23/h5-9,12-13,16,25H,4,10-11,14-15H2,1-3H3
• InChIKey: QBZFUVXJSQNVTG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 46.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?

The IUPAC name of 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 46962091) is 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.

What is the SMILES notation for 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?

The canonical SMILES for 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is COc1ccc2[nH]c(CN(CCCn3ccnc3)Cc3ccc(C)s3)c(C)c2c1.

What is the InChIKey of 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?

The InChIKey is QBZFUVXJSQNVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-17-5-7-20(29-17)14-27(11-4-10-26-12-9-24-16-26)15-23-18(2)21-13-19(28-3)6-8-22(21)25-23/h5-9,12-13,16,25H,4,10-11,14-15H2,1-3H3.

What are the key properties of 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?

3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 408.57 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-imidazol-1-yl-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 46962091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).