(3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one

C22H21NO3 — CID 146983127

IUPAC(3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one
SMILESC=C(C)c1ccc2c(c1)/C(=C(/OC)c1ccccc1C)C(=O)N2C(C)=O
InChIInChI=1S/C22H21NO3/c1-13(2)16-10-11-19-18(12-16)20(22(25)23(19)15(4)24)21(26-5)17-9-7-6-8-14(17)3/h6-12H,1H2,2-5H3/b21-20-
InChIKeyAOSDDHDLJWLEQU-MRCUWXFGSA-N
MW347.41 g/mol
LogP4.44
Rot. Bonds3

About (3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one

(3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one (PubChem CID 146983127) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one.

Molecular Properties

Compound Name(3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one
PubChem CID146983127
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one
SMILESC=C(C)c1ccc2c(c1)/C(=C(/OC)c1ccccc1C)C(=O)N2C(C)=O
InChIInChI=1S/C22H21NO3/c1-13(2)16-10-11-19-18(12-16)20(22(25)23(19)15(4)24)21(26-5)17-9-7-6-8-14(17)3/h6-12H,1H2,2-5H3/b21-20-
InChIKeyAOSDDHDLJWLEQU-MRCUWXFGSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one?
The IUPAC name of (3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one (CID 146983127) is (3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one.
What is the SMILES notation for (3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one?
The canonical SMILES for (3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one is C=C(C)c1ccc2c(c1)/C(=C(/OC)c1ccccc1C)C(=O)N2C(C)=O.
What is the InChIKey of (3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one?
The InChIKey is AOSDDHDLJWLEQU-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H21NO3/c1-13(2)16-10-11-19-18(12-16)20(22(25)23(19)15(4)24)21(26-5)17-9-7-6-8-14(17)3/h6-12H,1H2,2-5H3/b21-20-.
What are the key properties of (3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one?
(3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one has a molecular weight of 347.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-acetyl-3-[methoxy-(2-methylphenyl)methylidene]-5-prop-1-en-2-ylindol-2-one is sourced from PubChem (CID 146983127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).