methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate

C19H17NO3 — CID 134961601

IUPACmethyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate
SMILESCOC(=O)/C(=C1\CN(C(C)=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C19H17NO3/c1-13(21)20-12-16(15-10-6-7-11-17(15)20)18(19(22)23-2)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/b18-16+
InChIKeyIJCCZRGSVOKPQO-FBMGVBCBSA-N
MW307.35 g/mol
LogP3.14
Rot. Bonds2

About methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate

methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate (PubChem CID 134961601) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate
PubChem CID134961601
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namemethyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate
SMILESCOC(=O)/C(=C1\CN(C(C)=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C19H17NO3/c1-13(21)20-12-16(15-10-6-7-11-17(15)20)18(19(22)23-2)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/b18-16+
InChIKeyIJCCZRGSVOKPQO-FBMGVBCBSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate?
The IUPAC name of methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate (CID 134961601) is methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate.
What is the SMILES notation for methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate?
The canonical SMILES for methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate is COC(=O)/C(=C1\CN(C(C)=O)c2ccccc21)c1ccccc1.
What is the InChIKey of methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate?
The InChIKey is IJCCZRGSVOKPQO-FBMGVBCBSA-N. The full InChI is InChI=1S/C19H17NO3/c1-13(21)20-12-16(15-10-6-7-11-17(15)20)18(19(22)23-2)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/b18-16+.
What are the key properties of methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate?
methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate has a molecular weight of 307.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-acetyl-2H-indol-3-ylidene)-2-phenylacetate is sourced from PubChem (CID 134961601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).