5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

C28H31N5O2 — CID 11213547

IUPAC5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCCn1cc(CCCCN2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C28H31N5O2/c1-2-32-19-21(24-15-20(18-29)6-8-25(24)32)5-3-4-10-31-11-13-33(14-12-31)23-7-9-26-22(16-23)17-27(35-26)28(30)34/h6-9,15-17,19H,2-5,10-14H2,1H3,(H2,30,34)
InChIKeyBBGHWLCLZKFWAY-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.52
Rot. Bonds8

About 5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 11213547) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID11213547
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCCn1cc(CCCCN2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C28H31N5O2/c1-2-32-19-21(24-15-20(18-29)6-8-25(24)32)5-3-4-10-31-11-13-33(14-12-31)23-7-9-26-22(16-23)17-27(35-26)28(30)34/h6-9,15-17,19H,2-5,10-14H2,1H3,(H2,30,34)
InChIKeyBBGHWLCLZKFWAY-UHFFFAOYSA-N
XLogP4.52
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.52
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 5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 11213547) is 5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is CCn1cc(CCCCN2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)c2cc(C#N)ccc21.
What is the InChIKey of 5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is BBGHWLCLZKFWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-2-32-19-21(24-15-20(18-29)6-8-25(24)32)5-3-4-10-31-11-13-33(14-12-31)23-7-9-26-22(16-23)17-27(35-26)28(30)34/h6-9,15-17,19H,2-5,10-14H2,1H3,(H2,30,34).
What are the key properties of 5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-cyano-1-ethylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11213547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).