5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

C32H32N6O2 — CID 10119355

IUPAC5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)NCc6ccncc6)cc5c4)CC3)c2c1
InChIInChI=1S/C32H32N6O2/c33-20-24-4-6-29-28(17-24)25(22-35-29)3-1-2-12-37-13-15-38(16-14-37)27-5-7-30-26(18-27)19-31(40-30)32(39)36-21-23-8-10-34-11-9-23/h4-11,17-19,22,35H,1-3,12-16,21H2,(H,36,39)
InChIKeyLJEHRCRLSYHWNX-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.26
Rot. Bonds9

About 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 10119355) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID10119355
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)NCc6ccncc6)cc5c4)CC3)c2c1
InChIInChI=1S/C32H32N6O2/c33-20-24-4-6-29-28(17-24)25(22-35-29)3-1-2-12-37-13-15-38(16-14-37)27-5-7-30-26(18-27)19-31(40-30)32(39)36-21-23-8-10-34-11-9-23/h4-11,17-19,22,35H,1-3,12-16,21H2,(H,36,39)
InChIKeyLJEHRCRLSYHWNX-UHFFFAOYSA-N
XLogP5.26
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
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-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide (CID 10119355) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)NCc6ccncc6)cc5c4)CC3)c2c1.
What is the InChIKey of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is LJEHRCRLSYHWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c33-20-24-4-6-29-28(17-24)25(22-35-29)3-1-2-12-37-13-15-38(16-14-37)27-5-7-30-26(18-27)19-31(40-30)32(39)36-21-23-8-10-34-11-9-23/h4-11,17-19,22,35H,1-3,12-16,21H2,(H,36,39).
What are the key properties of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 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)butyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10119355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).