2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

C35H34F3N7O3 — CID 134499508

About 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 134499508) has the molecular formula C35H34F3N7O3 and a molecular weight of 657.70 g/mol. Its IUPAC name is 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 134499508
• Molecular Formula: C35H34F3N7O3
• Molecular Weight: 657.70 g/mol
• Exact Mass: 657.27
• IUPAC Name: 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: Cn1ccc2c(C(=O)N3CCN(c4ccccc4C#N)CC3)cc(CN3CCN(c4ccccc4C#N)CC3)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H33N7O.C2HF3O2/c1-36-11-10-28-29(33(41)40-18-16-39(17-19-40)31-9-5-3-7-27(31)23-35)20-25(21-32(28)36)24-37-12-14-38(15-13-37)30-8-4-2-6-26(30)22-34;3-2(4,5)1(6)7/h2-11,20-21H,12-19,24H2,1H3;(H,6,7)
• InChIKey: YSEGKEBOKAHLTI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 119.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 134499508) is 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is Cn1ccc2c(C(=O)N3CCN(c4ccccc4C#N)CC3)cc(CN3CCN(c4ccccc4C#N)CC3)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is YSEGKEBOKAHLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O.C2HF3O2/c1-36-11-10-28-29(33(41)40-18-16-39(17-19-40)31-9-5-3-7-27(31)23-35)20-25(21-32(28)36)24-37-12-14-38(15-13-37)30-8-4-2-6-26(30)22-34;3-2(4,5)1(6)7/h2-11,20-21H,12-19,24H2,1H3;(H,6,7).

What are the key properties of 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?

2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 657.70 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134499508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).