5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

C33H33N5O2 — CID 11318562

IUPAC5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2Cc1ccccc1
InChIInChI=1S/C33H33N5O2/c34-21-25-9-11-30-29(18-25)26(23-38(30)22-24-6-2-1-3-7-24)8-4-5-13-36-14-16-37(17-15-36)28-10-12-31-27(19-28)20-32(40-31)33(35)39/h1-3,6-7,9-12,18-20,23H,4-5,8,13-17,22H2,(H2,35,39)
InChIKeyLAPLPZMCDVHTBP-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.55
Rot. Bonds9

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

5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 11318562) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID11318562
Molecular FormulaC33H33N5O2
Molecular Weight531.66 g/mol
Exact Mass531.26
IUPAC Name5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2Cc1ccccc1
InChIInChI=1S/C33H33N5O2/c34-21-25-9-11-30-29(18-25)26(23-38(30)22-24-6-2-1-3-7-24)8-4-5-13-36-14-16-37(17-15-36)28-10-12-31-27(19-28)20-32(40-31)33(35)39/h1-3,6-7,9-12,18-20,23H,4-5,8,13-17,22H2,(H2,35,39)
InChIKeyLAPLPZMCDVHTBP-UHFFFAOYSA-N
XLogP5.55
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.55
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-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 11318562) is 5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2Cc1ccccc1.
What is the InChIKey of 5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is LAPLPZMCDVHTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c34-21-25-9-11-30-29(18-25)26(23-38(30)22-24-6-2-1-3-7-24)8-4-5-13-36-14-16-37(17-15-36)28-10-12-31-27(19-28)20-32(40-31)33(35)39/h1-3,6-7,9-12,18-20,23H,4-5,8,13-17,22H2,(H2,35,39).
What are the key properties of 5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1-benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11318562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).