5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile

C17H16BrN5O — CID 136822669

IUPAC5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
SMILESCC(C)Cc1nc(C#N)c(N/N=C\c2c[nH]c3ccc(Br)cc23)o1
InChIInChI=1S/C17H16BrN5O/c1-10(2)5-16-22-15(7-19)17(24-16)23-21-9-11-8-20-14-4-3-12(18)6-13(11)14/h3-4,6,8-10,20,23H,5H2,1-2H3/b21-9-
InChIKeyVJIIVKQCCQZBPM-NKVSQWTQSA-N
MW386.25 g/mol
LogP4.43
Rot. Bonds5

About 5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile

5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile (PubChem CID 136822669) has the molecular formula C17H16BrN5O and a molecular weight of 386.25 g/mol. Its IUPAC name is 5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
PubChem CID136822669
Molecular FormulaC17H16BrN5O
Molecular Weight386.25 g/mol
Exact Mass385.05
IUPAC Name5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
SMILESCC(C)Cc1nc(C#N)c(N/N=C\c2c[nH]c3ccc(Br)cc23)o1
InChIInChI=1S/C17H16BrN5O/c1-10(2)5-16-22-15(7-19)17(24-16)23-21-9-11-8-20-14-4-3-12(18)6-13(11)14/h3-4,6,8-10,20,23H,5H2,1-2H3/b21-9-
InChIKeyVJIIVKQCCQZBPM-NKVSQWTQSA-N
XLogP4.43
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]pyridin-2-amine
CID 172990751
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N'-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]pentanediamide
CID 135509604
5-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-heptyl-1,3-oxazole-4-carbonitrile
CID 98207166
2-(5-bromo-1H-indol-3-yl)-2-trimethylsilyloxyacetonitrile
CID 11324747
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 136732774
2-(2-methylpropyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2132012
5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 4067821
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 5074421
5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563380
6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 137160403
5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 4502261
1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689914

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile (CID 136822669) is 5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile is CC(C)Cc1nc(C#N)c(N/N=C\c2c[nH]c3ccc(Br)cc23)o1.
What is the InChIKey of 5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is VJIIVKQCCQZBPM-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H16BrN5O/c1-10(2)5-16-22-15(7-19)17(24-16)23-21-9-11-8-20-14-4-3-12(18)6-13(11)14/h3-4,6,8-10,20,23H,5H2,1-2H3/b21-9-.
What are the key properties of 5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile?
5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 386.25 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 136822669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).