2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one

C18H17N3O — CID 46886863

IUPAC2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one
SMILESCC(C)c1ccc(N/N=C/C2=Nc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17N3O/c1-12(2)13-7-9-14(10-8-13)21-19-11-17-18(22)15-5-3-4-6-16(15)20-17/h3-12,21H,1-2H3/b19-11+
InChIKeyYXDYWTXCBZRMML-YBFXNURJSA-N
MW291.35 g/mol
LogP4.18
Rot. Bonds4

About 2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one

2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one (PubChem CID 46886863) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one.

Molecular Properties

Compound Name2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one
PubChem CID46886863
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one
SMILESCC(C)c1ccc(N/N=C/C2=Nc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17N3O/c1-12(2)13-7-9-14(10-8-13)21-19-11-17-18(22)15-5-3-4-6-16(15)20-17/h3-12,21H,1-2H3/b19-11+
InChIKeyYXDYWTXCBZRMML-YBFXNURJSA-N
XLogP4.18
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one?
The IUPAC name of 2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one (CID 46886863) is 2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one.
What is the SMILES notation for 2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one?
The canonical SMILES for 2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one is CC(C)c1ccc(N/N=C/C2=Nc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one?
The InChIKey is YXDYWTXCBZRMML-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12(2)13-7-9-14(10-8-13)21-19-11-17-18(22)15-5-3-4-6-16(15)20-17/h3-12,21H,1-2H3/b19-11+.
What are the key properties of 2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one?
2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one has a molecular weight of 291.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(4-propan-2-ylphenyl)hydrazinylidene]methyl]indol-3-one is sourced from PubChem (CID 46886863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).