3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C32H31N5O — CID 118190937

About 3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 118190937) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 118190937
• Molecular Formula: C32H31N5O
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.25
• IUPAC Name: 3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6ccccc6c5=O)cc4)CC3)c2c1
• InChI: InChI=1S/C32H31N5O/c33-22-24-8-13-31-30(21-24)26(23-34-31)6-3-4-15-35-17-19-36(20-18-35)27-9-11-28(12-10-27)37-16-14-25-5-1-2-7-29(25)32(37)38/h1-2,5,7-14,16,21,23,34H,3-4,6,15,17-20H2
• InChIKey: AMDZNENPETWKSQ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 68.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.49
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-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 118190937) is 3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

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

The canonical SMILES for 3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6ccccc6c5=O)cc4)CC3)c2c1.

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

The InChIKey is AMDZNENPETWKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O/c33-22-24-8-13-31-30(21-24)26(23-34-31)6-3-4-15-35-17-19-36(20-18-35)27-9-11-28(12-10-27)37-16-14-25-5-1-2-7-29(25)32(37)38/h1-2,5,7-14,16,21,23,34H,3-4,6,15,17-20H2.

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

3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 501.63 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118190937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).