ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

C28H30N4O3 — CID 11249739

IUPACethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
InChIInChI=1S/C28H30N4O3/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25/h6-9,15-17,19,30H,2-5,10-14H2,1H3
InChIKeyNEAYFBXORWZSFT-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.11
Rot. Bonds8

About ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate

ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 11249739) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
PubChem CID11249739
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Nameethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
InChIInChI=1S/C28H30N4O3/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25/h6-9,15-17,19,30H,2-5,10-14H2,1H3
InChIKeyNEAYFBXORWZSFT-UHFFFAOYSA-N
XLogP5.11
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 11249739) is ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.
What is the InChIKey of ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
The InChIKey is NEAYFBXORWZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25/h6-9,15-17,19,30H,2-5,10-14H2,1H3.
What are the key properties of ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate?
ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 11249739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).