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methyl 3-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methylidene]-2-oxo-1H-indole-6-carboxylate

HCID 178497145
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(CN2CCN(C)CC2)cc1)c1ccc2c(c1)OCCO2
InChIKey
ISQFIECKXMSFOU-UHFFFAOYSA-N
Molecular formula
C31H32N4O5
Average molar mass
540.6 g/mol
Monoisotopic mass
540.23727013

Names & identifiers

IUPAC
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methylidene]-2-oxo-1H-indole-6-carboxylate

Database identifiers

PubChem CID
68846222

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
92.4 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
8
Rotatable bonds
7
Heavy atoms
40
Formal charge
0
Complexity
942

Related reactions

1 records
New reaction record
HRID 829381 reaction equation
HRID 829381As reactantTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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