N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine

C31H26N2OS — CID 3796364

IUPACN-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine
SMILESCc1ccc(C2C(/C=N/CCc3c[nH]c4ccccc34)=C(c3cccs3)Oc3ccccc32)cc1
InChIInChI=1S/C31H26N2OS/c1-21-12-14-22(15-13-21)30-25-8-3-5-10-28(25)34-31(29-11-6-18-35-29)26(30)20-32-17-16-23-19-33-27-9-4-2-7-24(23)27/h2-15,18-20,30,33H,16-17H2,1H3/b32-20+
InChIKeyOVHDXYXMRYXKNF-UZWMFBFFSA-N
MW474.63 g/mol
LogP7.79
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine

N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine (PubChem CID 3796364) has the molecular formula C31H26N2OS and a molecular weight of 474.63 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine
PubChem CID3796364
Molecular FormulaC31H26N2OS
Molecular Weight474.63 g/mol
Exact Mass474.18
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine
SMILESCc1ccc(C2C(/C=N/CCc3c[nH]c4ccccc34)=C(c3cccs3)Oc3ccccc32)cc1
InChIInChI=1S/C31H26N2OS/c1-21-12-14-22(15-13-21)30-25-8-3-5-10-28(25)34-31(29-11-6-18-35-29)26(30)20-32-17-16-23-19-33-27-9-4-2-7-24(23)27/h2-15,18-20,30,33H,16-17H2,1H3/b32-20+
InChIKeyOVHDXYXMRYXKNF-UZWMFBFFSA-N
XLogP7.79
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine 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 N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine (CID 3796364) is N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine is Cc1ccc(C2C(/C=N/CCc3c[nH]c4ccccc34)=C(c3cccs3)Oc3ccccc32)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine?
The InChIKey is OVHDXYXMRYXKNF-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H26N2OS/c1-21-12-14-22(15-13-21)30-25-8-3-5-10-28(25)34-31(29-11-6-18-35-29)26(30)20-32-17-16-23-19-33-27-9-4-2-7-24(23)27/h2-15,18-20,30,33H,16-17H2,1H3/b32-20+.
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine?
N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine has a molecular weight of 474.63 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-1-[4-(4-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methanimine is sourced from PubChem (CID 3796364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).