(E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one

C26H22N2O2 — CID 136798732

IUPAC(E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccc(/N=C/c3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C26H22N2O2/c1-2-30-23-14-7-19(8-15-23)9-16-26(29)20-10-12-22(13-11-20)27-17-21-18-28-25-6-4-3-5-24(21)25/h3-18,28H,2H2,1H3/b16-9+,27-17+
InChIKeyCOLKUUJNWNLAQF-DLDCDJDYSA-N
MW394.47 g/mol
LogP6.21
Rot. Bonds7

About (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one

(E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one (PubChem CID 136798732) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one
PubChem CID136798732
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccc(/N=C/c3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C26H22N2O2/c1-2-30-23-14-7-19(8-15-23)9-16-26(29)20-10-12-22(13-11-20)27-17-21-18-28-25-6-4-3-5-24(21)25/h3-18,28H,2H2,1H3/b16-9+,27-17+
InChIKeyCOLKUUJNWNLAQF-DLDCDJDYSA-N
XLogP6.21
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

3-(4-hydroxy-3-methoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one
CID 3021328
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
(Z)-3-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54604270
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 5427308
(Z)-1-[4-(benzylideneamino)phenyl]-3-phenylprop-2-en-1-one
CID 45069295
(E)-1-(4-ethoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 11833608

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one (CID 136798732) is (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2ccc(/N=C/c3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one?
The InChIKey is COLKUUJNWNLAQF-DLDCDJDYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-2-30-23-14-7-19(8-15-23)9-16-26(29)20-10-12-22(13-11-20)27-17-21-18-28-25-6-4-3-5-24(21)25/h3-18,28H,2H2,1H3/b16-9+,27-17+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one has a molecular weight of 394.47 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 136798732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).