2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C31H27N5O3S — CID 126388973

About 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126388973) has the molecular formula C31H27N5O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 126388973
• Molecular Formula: C31H27N5O3S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: COc1ccc(/N=C2/S/C(=C\c3cn(CC(N)=O)c4ccccc34)C(=O)N2CCc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C31H27N5O3S/c1-39-23-12-10-22(11-13-23)34-31-36(15-14-20-17-33-26-8-4-2-6-24(20)26)30(38)28(40-31)16-21-18-35(19-29(32)37)27-9-5-3-7-25(21)27/h2-13,16-18,33H,14-15,19H2,1H3,(H2,32,37)/b28-16-,34-31+
• InChIKey: AXBPTXVWCVUKRJ-JULAERLPSA-N
• XLogP: 5.46
• TPSA: 105.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126388973) is 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

What is the SMILES notation for 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The canonical SMILES for 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is COc1ccc(/N=C2/S/C(=C\c3cn(CC(N)=O)c4ccccc34)C(=O)N2CCc2c[nH]c3ccccc23)cc1.

What is the InChIKey of 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The InChIKey is AXBPTXVWCVUKRJ-JULAERLPSA-N. The full InChI is InChI=1S/C31H27N5O3S/c1-39-23-12-10-22(11-13-23)34-31-36(15-14-20-17-33-26-8-4-2-6-24(20)26)30(38)28(40-31)16-21-18-35(19-29(32)37)27-9-5-3-7-25(21)27/h2-13,16-18,33H,14-15,19H2,1H3,(H2,32,37)/b28-16-,34-31+.

What are the key properties of 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 549.66 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126388973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).