2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile

C21H16N4O — CID 134339443

IUPAC2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile
SMILESN#CC(CC1c2ccccc2-c2cncn21)Nc1ccc2ccoc2c1
InChIInChI=1S/C21H16N4O/c22-11-16(24-15-6-5-14-7-8-26-21(14)10-15)9-19-17-3-1-2-4-18(17)20-12-23-13-25(19)20/h1-8,10,12-13,16,19,24H,9H2
InChIKeyUDZQUMSESMIHSR-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.59
Rot. Bonds4

About 2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile

2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile (PubChem CID 134339443) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile.

Molecular Properties

Compound Name2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile
PubChem CID134339443
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile
SMILESN#CC(CC1c2ccccc2-c2cncn21)Nc1ccc2ccoc2c1
InChIInChI=1S/C21H16N4O/c22-11-16(24-15-6-5-14-7-8-26-21(14)10-15)9-19-17-3-1-2-4-18(17)20-12-23-13-25(19)20/h1-8,10,12-13,16,19,24H,9H2
InChIKeyUDZQUMSESMIHSR-UHFFFAOYSA-N
XLogP4.59
TPSA66.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(2-phenyl-1-benzofuran-5-yl)ethanol
CID 134339562
4-(5H-imidazo[5,1-a]isoindol-5-ylmethylsulfamoylamino)benzonitrile
CID 122504424
1-(4-cyanophenyl)-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
CID 122504382
N-(4-cyanophenyl)-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidine-1-carboxamide
CID 70874806
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 142300346
1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874445
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,3-thiazol-5-yl)ethanol
CID 70874895
1-(1,2-benzothiazol-5-yl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 134339527
(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 122499160
4-[[1-(5H-imidazo[5,1-a]isoindol-5-ylmethylamino)ethylamino]methyl]benzonitrile
CID 145139926
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
CID 122504461
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1H-imidazol-2-yl)ethanol
CID 66558971

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile?
The IUPAC name of 2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile (CID 134339443) is 2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile.
What is the SMILES notation for 2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile?
The canonical SMILES for 2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile is N#CC(CC1c2ccccc2-c2cncn21)Nc1ccc2ccoc2c1.
What is the InChIKey of 2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile?
The InChIKey is UDZQUMSESMIHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c22-11-16(24-15-6-5-14-7-8-26-21(14)10-15)9-19-17-3-1-2-4-18(17)20-12-23-13-25(19)20/h1-8,10,12-13,16,19,24H,9H2.
What are the key properties of 2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile?
2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile has a molecular weight of 340.39 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-6-ylamino)-3-(5H-imidazo[5,1-a]isoindol-5-yl)propanenitrile is sourced from PubChem (CID 134339443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).