[3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

C53H56N10O8S — CID 158910293

IUPAC[3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCS(=O)(=O)Oc1cc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2cc1C#N.N#Cc1cc2c(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c[nH]c2cc1O
InChIInChI=1S/C27H29N5O5S.C26H27N5O3/c1-38(34,35)37-25-15-23-22(13-20(25)16-28)18(17-30-23)4-2-3-7-31-8-10-32(11-9-31)21-5-6-24-19(12-21)14-26(36-24)27(29)33;27-15-19-12-21-17(16-29-22(21)14-23(19)32)3-1-2-6-30-7-9-31(10-8-30)20-4-5-24-18(11-20)13-25(34-24)26(28)33/h5-6,12-15,17,30H,2-4,7-11H2,1H3,(H2,29,33);4-5,11-14,16,29,32H,1-3,6-10H2,(H2,28,33)
InChIKeyJGOFLIBLMNEIER-UHFFFAOYSA-N
MW993.16 g/mol
LogP7.10
Rot. Bonds16

About [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

[3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 158910293) has the molecular formula C53H56N10O8S and a molecular weight of 993.16 g/mol. Its IUPAC name is [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name[3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID158910293
Molecular FormulaC53H56N10O8S
Molecular Weight993.16 g/mol
Exact Mass992.40
IUPAC Name[3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCS(=O)(=O)Oc1cc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2cc1C#N.N#Cc1cc2c(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c[nH]c2cc1O
InChIInChI=1S/C27H29N5O5S.C26H27N5O3/c1-38(34,35)37-25-15-23-22(13-20(25)16-28)18(17-30-23)4-2-3-7-31-8-10-32(11-9-31)21-5-6-24-19(12-21)14-26(36-24)27(29)33;27-15-19-12-21-17(16-29-22(21)14-23(19)32)3-1-2-6-30-7-9-31(10-8-30)20-4-5-24-18(11-20)13-25(34-24)26(28)33/h5-6,12-15,17,30H,2-4,7-11H2,1H3,(H2,29,33);4-5,11-14,16,29,32H,1-3,6-10H2,(H2,28,33)
InChIKeyJGOFLIBLMNEIER-UHFFFAOYSA-N
XLogP7.10
TPSA268.18 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.16
LogP ≤ 57.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

Vilazodone
CID 6918314
2-benzofurancarboxamide, 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-, hydrochloride (1:1)
CID 6918313
4-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide
CID 11295263
Vilazodone(1+)
CID 36688209
Vilazodone N-oxide
CID 86278983
5-[4-[4-[5-Cyano-1-(pyridin-2-ylmethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 11272570
5-[4-[4-(1-Benzyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 11318562
5-[4-[4-[5-Cyano-1-(2-phenylethyl)indol-3-yl]butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 11466922
5-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 10296123
1-(2-Carbamoylbenzofuran-5-yl)-4-(4-(5-cyano-1h-indol-3-yl)butyl)piperazine 1,4-dioxide
CID 129853371
4-(2-Carbamoyl-1-benzofuran-5-yl)-1-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-ium chloride methanol monosolvate
CID 139088219
Vilazodone metabolite M13
CID 11201934

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 158910293) is [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is CS(=O)(=O)Oc1cc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2cc1C#N.N#Cc1cc2c(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c[nH]c2cc1O.
What is the InChIKey of [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is JGOFLIBLMNEIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S.C26H27N5O3/c1-38(34,35)37-25-15-23-22(13-20(25)16-28)18(17-30-23)4-2-3-7-31-8-10-32(11-9-31)21-5-6-24-19(12-21)14-26(36-24)27(29)33;27-15-19-12-21-17(16-29-22(21)14-23(19)32)3-1-2-6-30-7-9-31(10-8-30)20-4-5-24-18(11-20)13-25(34-24)26(28)33/h5-6,12-15,17,30H,2-4,7-11H2,1H3,(H2,29,33);4-5,11-14,16,29,32H,1-3,6-10H2,(H2,28,33).
What are the key properties of [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
[3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 993.16 g/mol, XLogP of 7.10, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(2-carbamoyl-1-benzofuran-5-yl)piperazin-1-yl]butyl]-5-cyano-1H-indol-6-yl] methanesulfonate;5-[4-[4-(5-cyano-6-hydroxy-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 158910293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).