N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide

C34H31N5OS — CID 42658309

About N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide

N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (PubChem CID 42658309) has the molecular formula C34H31N5OS and a molecular weight of 557.72 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
• PubChem CID: 42658309
• Molecular Formula: C34H31N5OS
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
• SMILES: Cc1cccc(Cn2c3ccccc3c3nnc(SCC(=O)NCCC(c4ccccc4)c4ccccc4)nc32)c1
• InChI: InChI=1S/C34H31N5OS/c1-24-11-10-12-25(21-24)22-39-30-18-9-8-17-29(30)32-33(39)36-34(38-37-32)41-23-31(40)35-20-19-28(26-13-4-2-5-14-26)27-15-6-3-7-16-27/h2-18,21,28H,19-20,22-23H2,1H3,(H,35,40)
• InChIKey: FQZVZTWKFYTEKJ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (CID 42658309) is N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is Cc1cccc(Cn2c3ccccc3c3nnc(SCC(=O)NCCC(c4ccccc4)c4ccccc4)nc32)c1.

What is the InChIKey of N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?

The InChIKey is FQZVZTWKFYTEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5OS/c1-24-11-10-12-25(21-24)22-39-30-18-9-8-17-29(30)32-33(39)36-34(38-37-32)41-23-31(40)35-20-19-28(26-13-4-2-5-14-26)27-15-6-3-7-16-27/h2-18,21,28H,19-20,22-23H2,1H3,(H,35,40).

What are the key properties of N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?

N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide has a molecular weight of 557.72 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42658309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).