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

C32H32N6O2 — CID 11272570

IUPAC5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2Cc1ccccn1
InChIInChI=1S/C32H32N6O2/c33-20-23-7-9-29-28(17-23)24(21-38(29)22-26-6-1-3-11-35-26)5-2-4-12-36-13-15-37(16-14-36)27-8-10-30-25(18-27)19-31(40-30)32(34)39/h1,3,6-11,17-19,21H,2,4-5,12-16,22H2,(H2,34,39)
InChIKeyBAMRCLJTYAYJBL-UHFFFAOYSA-N
MW532.65 g/mol
LogP4.95
Rot. Bonds9

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

5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 11272570) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID11272570
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2Cc1ccccn1
InChIInChI=1S/C32H32N6O2/c33-20-23-7-9-29-28(17-23)24(21-38(29)22-26-6-1-3-11-35-26)5-2-4-12-36-13-15-37(16-14-36)27-8-10-30-25(18-27)19-31(40-30)32(34)39/h1,3,6-11,17-19,21H,2,4-5,12-16,22H2,(H2,34,39)
InChIKeyBAMRCLJTYAYJBL-UHFFFAOYSA-N
XLogP4.95
TPSA104.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 11272570) is 5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(N)=O)cc4c3)CC1)cn2Cc1ccccn1.
What is the InChIKey of 5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is BAMRCLJTYAYJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c33-20-23-7-9-29-28(17-23)24(21-38(29)22-26-6-1-3-11-35-26)5-2-4-12-36-13-15-37(16-14-36)27-8-10-30-25(18-27)19-31(40-30)32(34)39/h1,3,6-11,17-19,21H,2,4-5,12-16,22H2,(H2,34,39).
What are the key properties of 5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[5-cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11272570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).