3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C29H29FN6O — CID 135183167

About 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 135183167) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 135183167
• Molecular Formula: C29H29FN6O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cc4CN=O)CC3)c2c1
• InChI: InChI=1S/C29H29FN6O/c30-26-7-5-22(6-8-26)24-16-25(20-34-37)29(33-19-24)36-13-11-35(12-14-36)10-2-1-3-23-18-32-28-9-4-21(17-31)15-27(23)28/h4-9,15-16,18-19,32H,1-3,10-14,20H2
• InChIKey: BEOGYPMVGIERDD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 88.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 135183167) is 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cc4CN=O)CC3)c2c1.

What is the InChIKey of 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The InChIKey is BEOGYPMVGIERDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c30-26-7-5-22(6-8-26)24-16-25(20-34-37)29(33-19-24)36-13-11-35(12-14-36)10-2-1-3-23-18-32-28-9-4-21(17-31)15-27(23)28/h4-9,15-16,18-19,32H,1-3,10-14,20H2.

What are the key properties of 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 496.59 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[5-(4-fluorophenyl)-3-(nitrosomethyl)-2-pyridinyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 135183167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).