methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate

C25H18F5N3O4 — CID 3717369

About methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate

methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate (PubChem CID 3717369) has the molecular formula C25H18F5N3O4 and a molecular weight of 519.43 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate
• PubChem CID: 3717369
• Molecular Formula: C25H18F5N3O4
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.12
• IUPAC Name: methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate
• SMILES: COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1
• InChI: InChI=1S/C25H18F5N3O4/c1-36-24(34)17(9-12-11-31-16-8-3-2-7-15(12)16)33-25(35)32-13-5-4-6-14(10-13)37-23-21(29)19(27)18(26)20(28)22(23)30/h2-8,10-11,17,31H,9H2,1H3,(H2,32,33,35)
• InChIKey: QNRUSMLNXLMKJQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate?

The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate (CID 3717369) is methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate.

What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate?

The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1.

What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate?

The InChIKey is QNRUSMLNXLMKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N3O4/c1-36-24(34)17(9-12-11-31-16-8-3-2-7-15(12)16)33-25(35)32-13-5-4-6-14(10-13)37-23-21(29)19(27)18(26)20(28)22(23)30/h2-8,10-11,17,31H,9H2,1H3,(H2,32,33,35).

What are the key properties of methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate?

methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate has a molecular weight of 519.43 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 3717369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).