(E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one

C25H22N2O — CID 53376070

IUPAC(E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccccc2/C=N/N2CCc3ccccc32)cc1
InChIInChI=1S/C25H22N2O/c1-19-10-12-20(13-11-19)14-15-25(28)23-8-4-2-7-22(23)18-26-27-17-16-21-6-3-5-9-24(21)27/h2-15,18H,16-17H2,1H3/b15-14+,26-18+
InChIKeyNJABAIDULULBFA-OBVWUFOFSA-N
MW366.46 g/mol
LogP5.29
Rot. Bonds5

About (E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 53376070) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is (E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID53376070
Molecular FormulaC25H22N2O
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC Name(E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccccc2/C=N/N2CCc3ccccc32)cc1
InChIInChI=1S/C25H22N2O/c1-19-10-12-20(13-11-19)14-15-25(28)23-8-4-2-7-22(23)18-26-27-17-16-21-6-3-5-9-24(21)27/h2-15,18H,16-17H2,1H3/b15-14+,26-18+
InChIKeyNJABAIDULULBFA-OBVWUFOFSA-N
XLogP5.29
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one (CID 53376070) is (E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2ccccc2/C=N/N2CCc3ccccc32)cc1.
What is the InChIKey of (E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is NJABAIDULULBFA-OBVWUFOFSA-N. The full InChI is InChI=1S/C25H22N2O/c1-19-10-12-20(13-11-19)14-15-25(28)23-8-4-2-7-22(23)18-26-27-17-16-21-6-3-5-9-24(21)27/h2-15,18H,16-17H2,1H3/b15-14+,26-18+.
What are the key properties of (E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 366.46 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(E)-2,3-dihydroindol-1-yliminomethyl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 53376070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).