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

C26H27N5O3 — CID 138320015

IUPAC5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(C(O)CCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIInChI=1S/C26H27N5O3/c27-15-17-3-5-22-20(12-17)21(16-29-22)23(32)2-1-7-30-8-10-31(11-9-30)19-4-6-24-18(13-19)14-25(34-24)26(28)33/h3-6,12-14,16,23,29,32H,1-2,7-11H2,(H2,28,33)
InChIKeyAPFJGEFTRKTPQC-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.52
Rot. Bonds7

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

5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 138320015) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID138320015
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(C(O)CCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIInChI=1S/C26H27N5O3/c27-15-17-3-5-22-20(12-17)21(16-29-22)23(32)2-1-7-30-8-10-31(11-9-30)19-4-6-24-18(13-19)14-25(34-24)26(28)33/h3-6,12-14,16,23,29,32H,1-2,7-11H2,(H2,28,33)
InChIKeyAPFJGEFTRKTPQC-UHFFFAOYSA-N
XLogP3.52
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 138320015) is 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(C(O)CCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1.
What is the InChIKey of 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is APFJGEFTRKTPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c27-15-17-3-5-22-20(12-17)21(16-29-22)23(32)2-1-7-30-8-10-31(11-9-30)19-4-6-24-18(13-19)14-25(34-24)26(28)33/h3-6,12-14,16,23,29,32H,1-2,7-11H2,(H2,28,33).
What are the key properties of 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-cyano-1H-indol-3-yl)-4-hydroxybutyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 138320015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).