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

C34H35N5O2 — CID 11466922

IUPAC5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2CCc1ccccc1
InChIInChI=1S/C34H35N5O2/c35-23-26-9-11-31-30(20-26)27(24-39(31)15-13-25-6-2-1-3-7-25)8-4-5-14-37-16-18-38(19-17-37)29-10-12-32-28(21-29)22-33(41-32)34(36)40/h1-3,6-7,9-12,20-22,24H,4-5,8,13-19H2,(H2,36,40)
InChIKeyHFPITXQGACQLKL-UHFFFAOYSA-N
MW545.69 g/mol
LogP5.75
Rot. Bonds10

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

5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 11466922) has the molecular formula C34H35N5O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID11466922
Molecular FormulaC34H35N5O2
Molecular Weight545.69 g/mol
Exact Mass545.28
IUPAC Name5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2CCc1ccccc1
InChIInChI=1S/C34H35N5O2/c35-23-26-9-11-31-30(20-26)27(24-39(31)15-13-25-6-2-1-3-7-25)8-4-5-14-37-16-18-38(19-17-37)29-10-12-32-28(21-29)22-33(41-32)34(36)40/h1-3,6-7,9-12,20-22,24H,4-5,8,13-19H2,(H2,36,40)
InChIKeyHFPITXQGACQLKL-UHFFFAOYSA-N
XLogP5.75
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.75
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-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 11466922) is 5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2CCc1ccccc1.
What is the InChIKey of 5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is HFPITXQGACQLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O2/c35-23-26-9-11-31-30(20-26)27(24-39(31)15-13-25-6-2-1-3-7-25)8-4-5-14-37-16-18-38(19-17-37)29-10-12-32-28(21-29)22-33(41-32)34(36)40/h1-3,6-7,9-12,20-22,24H,4-5,8,13-19H2,(H2,36,40).
What are the key properties of 5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
5-[4-[4-[5-cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 5.75, 10 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-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11466922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).