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

C30H39N5O4 — CID 11785924

IUPAC3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
SMILESCCOCCOCCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c1C#N
InChIInChI=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)
InChIKeyZSUFDIUGZONWRS-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.72
Rot. Bonds15

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 Name3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
PubChem CID11785924
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name3-[4-[4-[2-cyano-3-[2-(2-ethoxyethoxy)ethoxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
SMILESCCOCCOCCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c1C#N
InChIInChI=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)
InChIKeyZSUFDIUGZONWRS-UHFFFAOYSA-N
XLogP3.72
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).