[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C28H21N3O5S2 — CID 2394948

About [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 2394948) has the molecular formula C28H21N3O5S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
• PubChem CID: 2394948
• Molecular Formula: C28H21N3O5S2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.09
• IUPAC Name: [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
• SMILES: Cc1csc(Sc2ccc(C(=O)OCC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C28H21N3O5S2/c1-17-16-37-28(29-17)38-24-13-12-19(14-22(24)31(34)35)27(33)36-15-23(32)25-20-10-6-7-11-21(20)30(2)26(25)18-8-4-3-5-9-18/h3-14,16H,15H2,1-2H3
• InChIKey: WBFJYMHMQDNBFW-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 104.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 2394948) is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

What is the SMILES notation for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The canonical SMILES for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OCC(=O)c3c(-c4ccccc4)n(C)c4ccccc34)cc2[N+](=O)[O-])n1.

What is the InChIKey of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The InChIKey is WBFJYMHMQDNBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O5S2/c1-17-16-37-28(29-17)38-24-13-12-19(14-22(24)31(34)35)27(33)36-15-23(32)25-20-10-6-7-11-21(20)30(2)26(25)18-8-4-3-5-9-18/h3-14,16H,15H2,1-2H3.

What are the key properties of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 543.63 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 2394948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).