(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one

C22H17NO2 — CID 59748679

IUPAC(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one
SMILESCOc1ccc(/C=C2\C(=O)c3ccccc3N2c2ccccc2)cc1
InChIInChI=1S/C22H17NO2/c1-25-18-13-11-16(12-14-18)15-21-22(24)19-9-5-6-10-20(19)23(21)17-7-3-2-4-8-17/h2-15H,1H3/b21-15+
InChIKeyDUGUVTYOPFQYLR-RCCKNPSSSA-N
MW327.38 g/mol
LogP5.07
Rot. Bonds3

About (2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one

(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one (PubChem CID 59748679) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one
PubChem CID59748679
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one
SMILESCOc1ccc(/C=C2\C(=O)c3ccccc3N2c2ccccc2)cc1
InChIInChI=1S/C22H17NO2/c1-25-18-13-11-16(12-14-18)15-21-22(24)19-9-5-6-10-20(19)23(21)17-7-3-2-4-8-17/h2-15H,1H3/b21-15+
InChIKeyDUGUVTYOPFQYLR-RCCKNPSSSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.07
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 (2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one?
The IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one (CID 59748679) is (2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one.
What is the SMILES notation for (2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one?
The canonical SMILES for (2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one is COc1ccc(/C=C2\C(=O)c3ccccc3N2c2ccccc2)cc1.
What is the InChIKey of (2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one?
The InChIKey is DUGUVTYOPFQYLR-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H17NO2/c1-25-18-13-11-16(12-14-18)15-21-22(24)19-9-5-6-10-20(19)23(21)17-7-3-2-4-8-17/h2-15H,1H3/b21-15+.
What are the key properties of (2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one?
(2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one has a molecular weight of 327.38 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methoxyphenyl)methylidene]-1-phenylindol-3-one is sourced from PubChem (CID 59748679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).