2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C24H22ClNO4 — CID 40774588

About 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 40774588) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• PubChem CID: 40774588
• Molecular Formula: C24H22ClNO4
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.12
• IUPAC Name: 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• SMILES: Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2
• InChI: InChI=1S/C24H22ClNO4/c1-15-22-20(13-16(14-21(22)27)18-9-5-6-10-19(18)25)26-23(15)24(28)30-12-11-29-17-7-3-2-4-8-17/h2-10,16,26H,11-14H2,1H3/t16-/m0/s1
• InChIKey: NMFDDJXMAFNHAO-INIZCTEOSA-N
• XLogP: 5.13
• TPSA: 68.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

The IUPAC name of 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 40774588) is 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

What is the SMILES notation for 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

The canonical SMILES for 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2.

What is the InChIKey of 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

The InChIKey is NMFDDJXMAFNHAO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-15-22-20(13-16(14-21(22)27)18-9-5-6-10-19(18)25)26-23(15)24(28)30-12-11-29-17-7-3-2-4-8-17/h2-10,16,26H,11-14H2,1H3/t16-/m0/s1.

What are the key properties of 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?

2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 423.90 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 40774588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).