2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

C18H19N5O — CID 135888279

IUPAC2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCc1[nH]c2ccccc2c1/C=N\Nc1oc(C(C)(C)C)nc1C#N
InChIInChI=1S/C18H19N5O/c1-11-13(12-7-5-6-8-14(12)21-11)10-20-23-16-15(9-19)22-17(24-16)18(2,3)4/h5-8,10,21,23H,1-4H3/b20-10-
InChIKeyNHHORCXQHRKWHV-JMIUGGIZSA-N
MW321.38 g/mol
LogP4.08
Rot. Bonds3

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

2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (PubChem CID 135888279) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
PubChem CID135888279
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCc1[nH]c2ccccc2c1/C=N\Nc1oc(C(C)(C)C)nc1C#N
InChIInChI=1S/C18H19N5O/c1-11-13(12-7-5-6-8-14(12)21-11)10-20-23-16-15(9-19)22-17(24-16)18(2,3)4/h5-8,10,21,23H,1-4H3/b20-10-
InChIKeyNHHORCXQHRKWHV-JMIUGGIZSA-N
XLogP4.08
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (CID 135888279) is 2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is Cc1[nH]c2ccccc2c1/C=N\Nc1oc(C(C)(C)C)nc1C#N.
What is the InChIKey of 2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is NHHORCXQHRKWHV-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H19N5O/c1-11-13(12-7-5-6-8-14(12)21-11)10-20-23-16-15(9-19)22-17(24-16)18(2,3)4/h5-8,10,21,23H,1-4H3/b20-10-.
What are the key properties of 2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(2Z)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 135888279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).