3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile

C29H29F2N5O — CID 118190898

About 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile

3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile (PubChem CID 118190898) has the molecular formula C29H29F2N5O and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile
• PubChem CID: 118190898
• Molecular Formula: C29H29F2N5O
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile
• SMILES: N#Cc1ccc2[nH]cc(CCCCCN3CCN(c4ccc(-n5cc(F)cc(F)c5=O)cc4)CC3)c2c1
• InChI: InChI=1S/C29H29F2N5O/c30-23-17-27(31)29(37)36(20-23)25-8-6-24(7-9-25)35-14-12-34(13-15-35)11-3-1-2-4-22-19-33-28-10-5-21(18-32)16-26(22)28/h5-10,16-17,19-20,33H,1-4,11-15H2
• InChIKey: AABXZZAFWRPYLP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 68.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile (CID 118190898) is 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCCN3CCN(c4ccc(-n5cc(F)cc(F)c5=O)cc4)CC3)c2c1.

What is the InChIKey of 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile?

The InChIKey is AABXZZAFWRPYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O/c30-23-17-27(31)29(37)36(20-23)25-8-6-24(7-9-25)35-14-12-34(13-15-35)11-3-1-2-4-22-19-33-28-10-5-21(18-32)16-26(22)28/h5-10,16-17,19-20,33H,1-4,11-15H2.

What are the key properties of 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile?

3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile has a molecular weight of 501.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118190898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).