4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole

C21H13N7O — CID 136653038

IUPAC4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole
SMILES[C-]#[N+]C1C(c2c[nH]c3ccccc23)=Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C21H13N7O/c1-22-20-17(12-6-4-8-16-18(12)28-29-27-16)14-10-24-26-21(14)25-19(20)13-9-23-15-7-3-2-5-11(13)15/h2-10,17,20,23H,(H,24,26)
InChIKeyFAFDOGFPDLIWDK-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.98
Rot. Bonds2

About 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole

4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole (PubChem CID 136653038) has the molecular formula C21H13N7O and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole
PubChem CID136653038
Molecular FormulaC21H13N7O
Molecular Weight379.38 g/mol
Exact Mass379.12
IUPAC Name4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole
SMILES[C-]#[N+]C1C(c2c[nH]c3ccccc23)=Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C21H13N7O/c1-22-20-17(12-6-4-8-16-18(12)28-29-27-16)14-10-24-26-21(14)25-19(20)13-9-23-15-7-3-2-5-11(13)15/h2-10,17,20,23H,(H,24,26)
InChIKeyFAFDOGFPDLIWDK-UHFFFAOYSA-N
XLogP3.98
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole with MolForge

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Related Compounds

4-(5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 91139812
4-(6-cyclobutyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 91294269
4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584079
5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91281040
5-isocyano-4-(2-methoxyphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91067541
4-(2-chlorophenyl)-6-cyclopentyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91448644
4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 135617647
3-(4-chloro-1H-pyrazol-5-yl)-1H-indole
CID 145022790
2,1,3-benzoxadiazole;1H-indazole
CID 157326942
2-(1H-indol-3-yl)quinoline;2-(7-methyl-1H-indol-3-yl)quinoline
CID 144941135
4-(1H-indol-3-yl)-1,3-oxazole
CID 45276627
3-[(4R)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1H-indole
CID 137097329

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole (CID 136653038) is 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole is [C-]#[N+]C1C(c2c[nH]c3ccccc23)=Nc2[nH]ncc2C1c1cccc2nonc12.
What is the InChIKey of 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole?
The InChIKey is FAFDOGFPDLIWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N7O/c1-22-20-17(12-6-4-8-16-18(12)28-29-27-16)14-10-24-26-21(14)25-19(20)13-9-23-15-7-3-2-5-11(13)15/h2-10,17,20,23H,(H,24,26).
What are the key properties of 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole?
4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole has a molecular weight of 379.38 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 136653038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).