ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate

C29H34ClF3N4O4S — CID 175407606

About ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate

ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate (PubChem CID 175407606) has the molecular formula C29H34ClF3N4O4S and a molecular weight of 627.13 g/mol. Its IUPAC name is ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate
• PubChem CID: 175407606
• Molecular Formula: C29H34ClF3N4O4S
• Molecular Weight: 627.13 g/mol
• Exact Mass: 626.19
• IUPAC Name: ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate
• SMILES: CCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(CCCCSC(F)(F)F)cc2)c2cc(Cl)ccc21)N(C)C
• InChI: InChI=1S/C29H34ClF3N4O4S/c1-4-41-27(39)25(36(2)3)14-15-26(38)37-18-23(22-17-20(30)10-13-24(22)37)35-28(40)34-21-11-8-19(9-12-21)7-5-6-16-42-29(31,32)33/h8-13,17-18,25H,4-7,14-16H2,1-3H3,(H2,34,35,40)
• InChIKey: USCSUMSNVDMZJI-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.13
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate?

The IUPAC name of ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate (CID 175407606) is ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate.

What is the SMILES notation for ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate?

The canonical SMILES for ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate is CCOC(=O)C(CCC(=O)n1cc(NC(=O)Nc2ccc(CCCCSC(F)(F)F)cc2)c2cc(Cl)ccc21)N(C)C.

What is the InChIKey of ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate?

The InChIKey is USCSUMSNVDMZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N4O4S/c1-4-41-27(39)25(36(2)3)14-15-26(38)37-18-23(22-17-20(30)10-13-24(22)37)35-28(40)34-21-11-8-19(9-12-21)7-5-6-16-42-29(31,32)33/h8-13,17-18,25H,4-7,14-16H2,1-3H3,(H2,34,35,40).

What are the key properties of ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate?

ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate has a molecular weight of 627.13 g/mol, XLogP of 7.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-chloro-3-[[4-[4-(trifluoromethylsulfanyl)butyl]phenyl]carbamoylamino]indol-1-yl]-2-(dimethylamino)-5-oxopentanoate is sourced from PubChem (CID 175407606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).