2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid

C33H26ClF3N4O4S2 — CID 175407812

About 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid

2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid (PubChem CID 175407812) has the molecular formula C33H26ClF3N4O4S2 and a molecular weight of 699.18 g/mol. Its IUPAC name is 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
• PubChem CID: 175407812
• Molecular Formula: C33H26ClF3N4O4S2
• Molecular Weight: 699.18 g/mol
• Exact Mass: 698.10
• IUPAC Name: 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
• SMILES: O=C(Nc1ccc(SCc2ccc(SC(F)(F)F)cc2)cc1)Nc1cn(C(=O)C(NCc2ccccc2)C(=O)O)c2ccc(Cl)cc12
• InChI: InChI=1S/C33H26ClF3N4O4S2/c34-22-8-15-28-26(16-22)27(18-41(28)30(42)29(31(43)44)38-17-20-4-2-1-3-5-20)40-32(45)39-23-9-13-24(14-10-23)46-19-21-6-11-25(12-7-21)47-33(35,36)37/h1-16,18,29,38H,17,19H2,(H,43,44)(H2,39,40,45)
• InChIKey: AAEKPBILZVUFNB-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 112.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.18
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid?

The IUPAC name of 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid (CID 175407812) is 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid.

What is the SMILES notation for 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid?

The canonical SMILES for 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid is O=C(Nc1ccc(SCc2ccc(SC(F)(F)F)cc2)cc1)Nc1cn(C(=O)C(NCc2ccccc2)C(=O)O)c2ccc(Cl)cc12.

What is the InChIKey of 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid?

The InChIKey is AAEKPBILZVUFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF3N4O4S2/c34-22-8-15-28-26(16-22)27(18-41(28)30(42)29(31(43)44)38-17-20-4-2-1-3-5-20)40-32(45)39-23-9-13-24(14-10-23)46-19-21-6-11-25(12-7-21)47-33(35,36)37/h1-16,18,29,38H,17,19H2,(H,43,44)(H2,39,40,45).

What are the key properties of 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid?

2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid has a molecular weight of 699.18 g/mol, XLogP of 8.73, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylamino)-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 175407812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).