(E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

C28H22N2O3S2 — CID 44626978

IUPAC(E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccn(Cc3ccccc3-c3ccccc3)c12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C28H22N2O3S2/c31-26(29-35(32,33)27-14-7-19-34-27)16-15-22-11-6-12-23-17-18-30(28(22)23)20-24-10-4-5-13-25(24)21-8-2-1-3-9-21/h1-19H,20H2,(H,29,31)/b16-15+
InChIKeyBCXVIGXTTLNQNH-FOCLMDBBSA-N
MW498.63 g/mol
LogP5.94
Rot. Bonds7

About (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

(E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 44626978) has the molecular formula C28H22N2O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID44626978
Molecular FormulaC28H22N2O3S2
Molecular Weight498.63 g/mol
Exact Mass498.11
IUPAC Name(E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccn(Cc3ccccc3-c3ccccc3)c12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C28H22N2O3S2/c31-26(29-35(32,33)27-14-7-19-34-27)16-15-22-11-6-12-23-17-18-30(28(22)23)20-24-10-4-5-13-25(24)21-8-2-1-3-9-21/h1-19H,20H2,(H,29,31)/b16-15+
InChIKeyBCXVIGXTTLNQNH-FOCLMDBBSA-N
XLogP5.94
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide 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 (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 44626978) is (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is O=C(/C=C/c1cccc2ccn(Cc3ccccc3-c3ccccc3)c12)NS(=O)(=O)c1cccs1.
What is the InChIKey of (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is BCXVIGXTTLNQNH-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H22N2O3S2/c31-26(29-35(32,33)27-14-7-19-34-27)16-15-22-11-6-12-23-17-18-30(28(22)23)20-24-10-4-5-13-25(24)21-8-2-1-3-9-21/h1-19H,20H2,(H,29,31)/b16-15+.
What are the key properties of (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
(E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 498.63 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-phenylphenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 44626978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).