propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate

C22H16F14N2O4 — CID 22296223

About propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate

propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 22296223) has the molecular formula C22H16F14N2O4 and a molecular weight of 638.35 g/mol. Its IUPAC name is propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 22296223
• Molecular Formula: C22H16F14N2O4
• Molecular Weight: 638.35 g/mol
• Exact Mass: 638.09
• IUPAC Name: propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate
• SMILES: CCCOC(=O)C(Cc1c[nH]c2ccccc12)N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C22H16F14N2O4/c1-2-7-42-14(39)13(8-10-9-37-12-6-4-3-5-11(10)12)38(15(40)17(23,24)19(27,28)21(31,32)33)16(41)18(25,26)20(29,30)22(34,35)36/h3-6,9,13,37H,2,7-8H2,1H3
• InChIKey: CTTIGTGSPGDIBB-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.35
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 22296223) is propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate is CCCOC(=O)C(Cc1c[nH]c2ccccc12)N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is CTTIGTGSPGDIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F14N2O4/c1-2-7-42-14(39)13(8-10-9-37-12-6-4-3-5-11(10)12)38(15(40)17(23,24)19(27,28)21(31,32)33)16(41)18(25,26)20(29,30)22(34,35)36/h3-6,9,13,37H,2,7-8H2,1H3.

What are the key properties of propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate?

propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 638.35 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 22296223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).