(3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one

C17H13N3O3 — CID 17368285

IUPAC(3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=N/N=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C17H13N3O3/c1-20-13-5-3-2-4-12(13)16(17(20)21)19-18-9-11-6-7-14-15(8-11)23-10-22-14/h2-9H,10H2,1H3/b18-9+,19-16+
InChIKeyXGVUPAGHMKLMMB-LBFRFMMHSA-N
MW307.31 g/mol
LogP2.21
Rot. Bonds2

About (3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one

(3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one (PubChem CID 17368285) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one
PubChem CID17368285
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name(3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=N/N=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C17H13N3O3/c1-20-13-5-3-2-4-12(13)16(17(20)21)19-18-9-11-6-7-14-15(8-11)23-10-22-14/h2-9H,10H2,1H3/b18-9+,19-16+
InChIKeyXGVUPAGHMKLMMB-LBFRFMMHSA-N
XLogP2.21
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(3E)-1-methyl-3-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]indol-2-one
CID 9214035
(3Z)-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 9214073
(3Z)-3-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylidenehydrazinylidene]-1-methylindol-2-one
CID 9214138
(3Z)-3-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-1-methylindol-2-one
CID 9213858
(3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 135577165
(2R)-2-[2-ethoxy-4-[(Z)-[(Z)-(1-methyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 9213816
(2Z)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135677675
(2Z)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-5-phenyl-1,3-thiazolidin-4-one
CID 135523730
(3E)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 135577138
N-ethyl-2-[2-methoxy-4-[(Z)-[(Z)-(1-methyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 9213838
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
(E)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylmethanimine
CID 10915051

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one?
The IUPAC name of (3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one (CID 17368285) is (3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one.
What is the SMILES notation for (3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one?
The canonical SMILES for (3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one is CN1C(=O)/C(=N/N=C/c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one?
The InChIKey is XGVUPAGHMKLMMB-LBFRFMMHSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-20-13-5-3-2-4-12(13)16(17(20)21)19-18-9-11-6-7-14-15(8-11)23-10-22-14/h2-9H,10H2,1H3/b18-9+,19-16+.
What are the key properties of (3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one?
(3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one has a molecular weight of 307.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one is sourced from PubChem (CID 17368285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).