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

C27H29N5O2 — CID 11213220

IUPAC5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCn1cc(CCCCN2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C27H29N5O2/c1-30-18-20(23-14-19(17-28)5-7-24(23)30)4-2-3-9-31-10-12-32(13-11-31)22-6-8-25-21(15-22)16-26(34-25)27(29)33/h5-8,14-16,18H,2-4,9-13H2,1H3,(H2,29,33)
InChIKeyLCWLZUMQINZLKZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.04
Rot. Bonds7

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

5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 11213220) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID11213220
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCn1cc(CCCCN2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C27H29N5O2/c1-30-18-20(23-14-19(17-28)5-7-24(23)30)4-2-3-9-31-10-12-32(13-11-31)22-6-8-25-21(15-22)16-26(34-25)27(29)33/h5-8,14-16,18H,2-4,9-13H2,1H3,(H2,29,33)
InChIKeyLCWLZUMQINZLKZ-UHFFFAOYSA-N
XLogP4.04
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.04
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-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 11213220) is 5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is Cn1cc(CCCCN2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)c2cc(C#N)ccc21.
What is the InChIKey of 5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is LCWLZUMQINZLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-30-18-20(23-14-19(17-28)5-7-24(23)30)4-2-3-9-31-10-12-32(13-11-31)22-6-8-25-21(15-22)16-26(34-25)27(29)33/h5-8,14-16,18H,2-4,9-13H2,1H3,(H2,29,33).
What are the key properties of 5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.04, 7 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-methylindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11213220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).