ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate

C19H17NO3 — CID 6476997

IUPACethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate
SMILESCCOC(=O)/C=C1/C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C19H17NO3/c1-2-23-18(21)12-16-15-10-6-7-11-17(15)20(19(16)22)13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3/b16-12+
InChIKeyKHQUBSSRZHHZFH-FOWTUZBSSA-N
MW307.35 g/mol
LogP3.18
Rot. Bonds4

About ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate

ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate (PubChem CID 6476997) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate
PubChem CID6476997
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Nameethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate
SMILESCCOC(=O)/C=C1/C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C19H17NO3/c1-2-23-18(21)12-16-15-10-6-7-11-17(15)20(19(16)22)13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3/b16-12+
InChIKeyKHQUBSSRZHHZFH-FOWTUZBSSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate (CID 6476997) is ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate is CCOC(=O)/C=C1/C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate?
The InChIKey is KHQUBSSRZHHZFH-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-23-18(21)12-16-15-10-6-7-11-17(15)20(19(16)22)13-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3/b16-12+.
What are the key properties of ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate?
ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate has a molecular weight of 307.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate is sourced from PubChem (CID 6476997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).