1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine

C29H31N5OS — CID 73355498

About 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine

1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine (PubChem CID 73355498) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine
• PubChem CID: 73355498
• Molecular Formula: C29H31N5OS
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.22
• IUPAC Name: 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine
• SMILES: COc1cccc(CNCc2c(-c3nnc(SC(C)C)n3-c3ccccc3)n(C)c3ccccc23)c1
• InChI: InChI=1S/C29H31N5OS/c1-20(2)36-29-32-31-28(34(29)22-12-6-5-7-13-22)27-25(24-15-8-9-16-26(24)33(27)3)19-30-18-21-11-10-14-23(17-21)35-4/h5-17,20,30H,18-19H2,1-4H3
• InChIKey: RIPXSGHIKFGUCE-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine?

The IUPAC name of 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine (CID 73355498) is 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine.

What is the SMILES notation for 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine?

The canonical SMILES for 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine is COc1cccc(CNCc2c(-c3nnc(SC(C)C)n3-c3ccccc3)n(C)c3ccccc23)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine?

The InChIKey is RIPXSGHIKFGUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5OS/c1-20(2)36-29-32-31-28(34(29)22-12-6-5-7-13-22)27-25(24-15-8-9-16-26(24)33(27)3)19-30-18-21-11-10-14-23(17-21)35-4/h5-17,20,30H,18-19H2,1-4H3.

What are the key properties of 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine?

1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine has a molecular weight of 497.67 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine is sourced from PubChem (CID 73355498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).