3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide

C30H39N5O4 — CID 11785924

About 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide

3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide (PubChem CID 11785924) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
• PubChem CID: 11785924
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
• SMILES: CCOCCOCCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c1C#N
• InChI: InChI=1S/C30H39N5O4/c1-2-37-16-17-38-18-19-39-29-8-5-7-28(26(29)21-31)35-14-12-34(13-15-35)11-4-3-6-24-22-33-27-10-9-23(30(32)36)20-25(24)27/h5,7-10,20,22,33H,2-4,6,11-19H2,1H3,(H2,32,36)
• InChIKey: ZSUFDIUGZONWRS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide?

The IUPAC name of 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide (CID 11785924) is 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide.

What is the SMILES notation for 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide?

The canonical SMILES for 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide is CCOCCOCCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c1C#N.

What is the InChIKey of 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide?

The InChIKey is ZSUFDIUGZONWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-2-37-16-17-38-18-19-39-29-8-5-7-28(26(29)21-31)35-14-12-34(13-15-35)11-4-3-6-24-22-33-27-10-9-23(30(32)36)20-25(24)27/h5,7-10,20,22,33H,2-4,6,11-19H2,1H3,(H2,32,36).

What are the key properties of 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide?

3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 3.72, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 11785924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).