5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid

C25H24N4O4 — CID 69144819

IUPAC5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid
SMILESN#Cc1ccc2[nH]cc(CCCCNCCC(=O)Nc3ccc4oc(C(=O)O)cc4c3)c2c1
InChIInChI=1S/C25H24N4O4/c26-14-16-4-6-21-20(11-16)17(15-28-21)3-1-2-9-27-10-8-24(30)29-19-5-7-22-18(12-19)13-23(33-22)25(31)32/h4-7,11-13,15,27-28H,1-3,8-10H2,(H,29,30)(H,31,32)
InChIKeyWJTAGIRNLIWAGF-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.43
Rot. Bonds10

About 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid

5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid (PubChem CID 69144819) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid
PubChem CID69144819
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid
SMILESN#Cc1ccc2[nH]cc(CCCCNCCC(=O)Nc3ccc4oc(C(=O)O)cc4c3)c2c1
InChIInChI=1S/C25H24N4O4/c26-14-16-4-6-21-20(11-16)17(15-28-21)3-1-2-9-27-10-8-24(30)29-19-5-7-22-18(12-19)13-23(33-22)25(31)32/h4-7,11-13,15,27-28H,1-3,8-10H2,(H,29,30)(H,31,32)
InChIKeyWJTAGIRNLIWAGF-UHFFFAOYSA-N
XLogP4.43
TPSA131.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid with MolForge

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Related Compounds

5-[[2-[5-(5-cyano-1H-indol-3-yl)pentylamino]acetyl]amino]-1-benzofuran-2-carboxamide
CID 69143814
ethyl 5-[[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]acetyl]amino]-1-benzofuran-2-carboxylate;ethyl 5-[[(2S)-2-[3-(5-cyano-1H-indol-3-yl)propylamino]propanoyl]amino]-1-benzofuran-2-carboxylate
CID 159539072
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfuric acid
CID 73389306
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 69419961
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
CID 10163876
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 69419133
5-[4-[2-(5-cyano-1H-indol-3-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 58656079
5-[1-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-2-yl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67301217
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 69419842
N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 71092304
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
CID 69419179
1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 18675609

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid (CID 69144819) is 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid is N#Cc1ccc2[nH]cc(CCCCNCCC(=O)Nc3ccc4oc(C(=O)O)cc4c3)c2c1.
What is the InChIKey of 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid?
The InChIKey is WJTAGIRNLIWAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-14-16-4-6-21-20(11-16)17(15-28-21)3-1-2-9-27-10-8-24(30)29-19-5-7-22-18(12-19)13-23(33-22)25(31)32/h4-7,11-13,15,27-28H,1-3,8-10H2,(H,29,30)(H,31,32).
What are the key properties of 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid?
5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 4.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 69144819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).