(3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one

C16H15N3OS — CID 9122516

IUPAC(3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one
SMILESCCN1C(=O)/C(=N/N=C\c2ccc(C)s2)c2ccccc21
InChIInChI=1S/C16H15N3OS/c1-3-19-14-7-5-4-6-13(14)15(16(19)20)18-17-10-12-9-8-11(2)21-12/h4-10H,3H2,1-2H3/b17-10-,18-15+
InChIKeyXJGCMVIYYYXJGY-CMRCDMOWSA-N
MW297.38 g/mol
LogP3.25
Rot. Bonds3

About (3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one

(3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one (PubChem CID 9122516) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is (3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one
PubChem CID9122516
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name(3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one
SMILESCCN1C(=O)/C(=N/N=C\c2ccc(C)s2)c2ccccc21
InChIInChI=1S/C16H15N3OS/c1-3-19-14-7-5-4-6-13(14)15(16(19)20)18-17-10-12-9-8-11(2)21-12/h4-10H,3H2,1-2H3/b17-10-,18-15+
InChIKeyXJGCMVIYYYXJGY-CMRCDMOWSA-N
XLogP3.25
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'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 (3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one?
The IUPAC name of (3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one (CID 9122516) is (3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one.
What is the SMILES notation for (3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one?
The canonical SMILES for (3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one is CCN1C(=O)/C(=N/N=C\c2ccc(C)s2)c2ccccc21.
What is the InChIKey of (3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one?
The InChIKey is XJGCMVIYYYXJGY-CMRCDMOWSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-3-19-14-7-5-4-6-13(14)15(16(19)20)18-17-10-12-9-8-11(2)21-12/h4-10H,3H2,1-2H3/b17-10-,18-15+.
What are the key properties of (3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one?
(3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one has a molecular weight of 297.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-ethyl-3-[(Z)-(5-methylthiophen-2-yl)methylidenehydrazinylidene]indol-2-one is sourced from PubChem (CID 9122516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).