3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

C36H30F3N5O2 — CID 56588076

About 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 56588076) has the molecular formula C36H30F3N5O2 and a molecular weight of 621.66 g/mol. Its IUPAC name is 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 56588076
• Molecular Formula: C36H30F3N5O2
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.24
• IUPAC Name: 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc2nc(-c3ccc(CN4CCC5(CC4)CNc4ccccc45)cc3)c(-c3ccccc3)nc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H29N5.C2HF3O2/c35-21-25-12-15-30-31(20-25)38-32(26-6-2-1-3-7-26)33(37-30)27-13-10-24(11-14-27)22-39-18-16-34(17-19-39)23-36-29-9-5-4-8-28(29)34;3-2(4,5)1(6)7/h1-15,20,36H,16-19,22-23H2;(H,6,7)
• InChIKey: AQJJMWBABZCFHL-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 102.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 56588076) is 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2nc(-c3ccc(CN4CCC5(CC4)CNc4ccccc45)cc3)c(-c3ccccc3)nc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is AQJJMWBABZCFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5.C2HF3O2/c35-21-25-12-15-30-31(20-25)38-32(26-6-2-1-3-7-26)33(37-30)27-13-10-24(11-14-27)22-39-18-16-34(17-19-39)23-36-29-9-5-4-8-28(29)34;3-2(4,5)1(6)7/h1-15,20,36H,16-19,22-23H2;(H,6,7).

What are the key properties of 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?

3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 621.66 g/mol, XLogP of 7.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56588076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).