N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C24H20N4O2S — CID 3093112

About N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 3093112) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 3093112
• Molecular Formula: C24H20N4O2S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.13
• IUPAC Name: N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1[nH]c2ccccc2c1C=NNC(=O)C(=Cc1cccs1)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H20N4O2S/c1-16-20(19-11-5-6-12-21(19)26-16)15-25-28-24(30)22(14-18-10-7-13-31-18)27-23(29)17-8-3-2-4-9-17/h2-15,26H,1H3,(H,27,29)(H,28,30)
• InChIKey: PKSKSKPKTAXMRG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 86.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 3093112) is N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1[nH]c2ccccc2c1C=NNC(=O)C(=Cc1cccs1)NC(=O)c1ccccc1.

What is the InChIKey of N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is PKSKSKPKTAXMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-16-20(19-11-5-6-12-21(19)26-16)15-25-28-24(30)22(14-18-10-7-13-31-18)27-23(29)17-8-3-2-4-9-17/h2-15,26H,1H3,(H,27,29)(H,28,30).

What are the key properties of N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 428.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3093112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).