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

C26H22N2O3 — CID 3021330

IUPAC2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H22N2O3/c1-17(19-10-13-24(30-2)25(14-19)31-3)26(29)18-8-11-21(12-9-18)27-15-20-16-28-23-7-5-4-6-22(20)23/h4-16,28H,1H2,2-3H3/b27-15+
InChIKeySNBPXDWCFBYQQF-JFLMPSFJSA-N
MW410.47 g/mol
LogP5.83
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one (PubChem CID 3021330) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one
PubChem CID3021330
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H22N2O3/c1-17(19-10-13-24(30-2)25(14-19)31-3)26(29)18-8-11-21(12-9-18)27-15-20-16-28-23-7-5-4-6-22(20)23/h4-16,28H,1H2,2-3H3/b27-15+
InChIKeySNBPXDWCFBYQQF-JFLMPSFJSA-N
XLogP5.83
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one (CID 3021330) is 2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one is C=C(C(=O)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one?
The InChIKey is SNBPXDWCFBYQQF-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-17(19-10-13-24(30-2)25(14-19)31-3)26(29)18-8-11-21(12-9-18)27-15-20-16-28-23-7-5-4-6-22(20)23/h4-16,28H,1H2,2-3H3/b27-15+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one?
2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one has a molecular weight of 410.47 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[4-(1H-indol-3-ylmethylideneamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3021330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).