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

C29H30FN5OS — CID 73346410

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

N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine (PubChem CID 73346410) has the molecular formula C29H30FN5OS and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine.

Molecular Properties

• Compound Name: N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine
• PubChem CID: 73346410
• Molecular Formula: C29H30FN5OS
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.22
• IUPAC Name: N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine
• SMILES: COc1cccc(CNCc2c(-c3nnc(SC(C)C)n3-c3ccccc3)n(C)c3ccc(F)cc23)c1
• InChI: InChI=1S/C29H30FN5OS/c1-19(2)37-29-33-32-28(35(29)22-10-6-5-7-11-22)27-25(24-16-21(30)13-14-26(24)34(27)3)18-31-17-20-9-8-12-23(15-20)36-4/h5-16,19,31H,17-18H2,1-4H3
• InChIKey: SEKNLJJJFOCTGP-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	6.36
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 N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine?

The IUPAC name of N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine (CID 73346410) is N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine.

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

The canonical SMILES for N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine is COc1cccc(CNCc2c(-c3nnc(SC(C)C)n3-c3ccccc3)n(C)c3ccc(F)cc23)c1.

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

The InChIKey is SEKNLJJJFOCTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5OS/c1-19(2)37-29-33-32-28(35(29)22-10-6-5-7-11-22)27-25(24-16-21(30)13-14-26(24)34(27)3)18-31-17-20-9-8-12-23(15-20)36-4/h5-16,19,31H,17-18H2,1-4H3.

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

N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine has a molecular weight of 515.66 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine is sourced from PubChem (CID 73346410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).