2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide

C30H24N6O4S — CID 171365050

About 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide

2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide (PubChem CID 171365050) has the molecular formula C30H24N6O4S and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
• PubChem CID: 171365050
• Molecular Formula: C30H24N6O4S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.16
• IUPAC Name: 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)nnc1-c1c[nH]c2ccccc12
• InChI: InChI=1S/C30H24N6O4S/c1-2-16-35-29(25-18-31-26-9-4-3-8-24(25)26)33-34-30(35)41-19-28(38)32-22-13-11-21(12-14-22)27(37)15-10-20-6-5-7-23(17-20)36(39)40/h2-15,17-18,31H,1,16,19H2,(H,32,38)/b15-10+
• InChIKey: OAAZTWYEPHBYPS-XNTDXEJSSA-N
• XLogP: 6.15
• TPSA: 135.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide?

The IUPAC name of 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide (CID 171365050) is 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide.

What is the SMILES notation for 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide?

The canonical SMILES for 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)nnc1-c1c[nH]c2ccccc12.

What is the InChIKey of 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide?

The InChIKey is OAAZTWYEPHBYPS-XNTDXEJSSA-N. The full InChI is InChI=1S/C30H24N6O4S/c1-2-16-35-29(25-18-31-26-9-4-3-8-24(25)26)33-34-30(35)41-19-28(38)32-22-13-11-21(12-14-22)27(37)15-10-20-6-5-7-23(17-20)36(39)40/h2-15,17-18,31H,1,16,19H2,(H,32,38)/b15-10+.

What are the key properties of 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide?

2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide has a molecular weight of 564.63 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1H-indol-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 171365050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).