methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate

C18H17NO4 — CID 141453177

IUPACmethyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate
SMILESCOC(=O)C1=CC(=Cc2ccccc2)C2C(=C1)NC(=O)C2OC
InChIInChI=1S/C18H17NO4/c1-22-16-15-12(8-11-6-4-3-5-7-11)9-13(18(21)23-2)10-14(15)19-17(16)20/h3-10,15-16H,1-2H3,(H,19,20)
InChIKeyVZIDUFHNJJMYHY-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.83
Rot. Bonds3

About methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate

methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate (PubChem CID 141453177) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate
PubChem CID141453177
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate
SMILESCOC(=O)C1=CC(=Cc2ccccc2)C2C(=C1)NC(=O)C2OC
InChIInChI=1S/C18H17NO4/c1-22-16-15-12(8-11-6-4-3-5-7-11)9-13(18(21)23-2)10-14(15)19-17(16)20/h3-10,15-16H,1-2H3,(H,19,20)
InChIKeyVZIDUFHNJJMYHY-UHFFFAOYSA-N
XLogP1.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate?
The IUPAC name of methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate (CID 141453177) is methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate?
The canonical SMILES for methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate is COC(=O)C1=CC(=Cc2ccccc2)C2C(=C1)NC(=O)C2OC.
What is the InChIKey of methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate?
The InChIKey is VZIDUFHNJJMYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-16-15-12(8-11-6-4-3-5-7-11)9-13(18(21)23-2)10-14(15)19-17(16)20/h3-10,15-16H,1-2H3,(H,19,20).
What are the key properties of methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate?
methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzylidene-3-methoxy-2-oxo-3,3a-dihydro-1H-indole-6-carboxylate is sourced from PubChem (CID 141453177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).