N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

C28H21Cl2F4N3O5 — CID 87468110

About N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87468110) has the molecular formula C28H21Cl2F4N3O5 and a molecular weight of 626.39 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87468110
• Molecular Formula: C28H21Cl2F4N3O5
• Molecular Weight: 626.39 g/mol
• Exact Mass: 625.08
• IUPAC Name: N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)[nH]c2ccc(OC)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H20Cl2FN3O3.C2HF3O2/c1-3-19-20-11-17(34-2)5-7-22(20)32-24(19)26(33)31-13-15-4-6-21(28)25(23(15)29)35-18-9-14(12-30)8-16(27)10-18;3-2(4,5)1(6)7/h4-11,32H,3,13H2,1-2H3,(H,31,33);(H,6,7)
• InChIKey: ZVRXHSVVAFHBIO-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 124.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.39
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87468110) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is CCc1c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)[nH]c2ccc(OC)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZVRXHSVVAFHBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FN3O3.C2HF3O2/c1-3-19-20-11-17(34-2)5-7-22(20)32-24(19)26(33)31-13-15-4-6-21(28)25(23(15)29)35-18-9-14(12-30)8-16(27)10-18;3-2(4,5)1(6)7/h4-11,32H,3,13H2,1-2H3,(H,31,33);(H,6,7).

What are the key properties of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.39 g/mol, XLogP of 7.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-ethyl-5-methoxy-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87468110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).