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

C29H33N5O2 — CID 11237055

IUPAC5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCCCn1cc(CCCCN2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C29H33N5O2/c1-2-10-34-20-22(25-16-21(19-30)6-8-26(25)34)5-3-4-11-32-12-14-33(15-13-32)24-7-9-27-23(17-24)18-28(36-27)29(31)35/h6-9,16-18,20H,2-5,10-15H2,1H3,(H2,31,35)
InChIKeyFVDHLXBDRRFFTF-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.91
Rot. Bonds9

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

5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 11237055) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID11237055
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCCCn1cc(CCCCN2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C29H33N5O2/c1-2-10-34-20-22(25-16-21(19-30)6-8-26(25)34)5-3-4-11-32-12-14-33(15-13-32)24-7-9-27-23(17-24)18-28(36-27)29(31)35/h6-9,16-18,20H,2-5,10-15H2,1H3,(H2,31,35)
InChIKeyFVDHLXBDRRFFTF-UHFFFAOYSA-N
XLogP4.91
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.91
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-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 11237055) is 5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is CCCn1cc(CCCCN2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)c2cc(C#N)ccc21.
What is the InChIKey of 5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is FVDHLXBDRRFFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-2-10-34-20-22(25-16-21(19-30)6-8-26(25)34)5-3-4-11-32-12-14-33(15-13-32)24-7-9-27-23(17-24)18-28(36-27)29(31)35/h6-9,16-18,20H,2-5,10-15H2,1H3,(H2,31,35).
What are the key properties of 5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 4.91, 9 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-propylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11237055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).