[(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C22H24ClNO3 — CID 51408113

About [(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

[(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 51408113) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is [(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• PubChem CID: 51408113
• Molecular Formula: C22H24ClNO3
• Molecular Weight: 385.89 g/mol
• Exact Mass: 385.14
• IUPAC Name: [(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• SMILES: Cc1c(C(=O)O[C@H]2CCC[C@H]2C)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2
• InChI: InChI=1S/C22H24ClNO3/c1-12-6-5-9-19(12)27-22(26)21-13(2)20-17(24-21)10-14(11-18(20)25)15-7-3-4-8-16(15)23/h3-4,7-8,12,14,19,24H,5-6,9-11H2,1-2H3/t12-,14+,19+/m1/s1
• InChIKey: QMGZZKXCLSWBJE-UHYGZKCKSA-N
• XLogP: 5.23
• TPSA: 59.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.89
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 51408113) is [(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

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

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

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

The InChIKey is QMGZZKXCLSWBJE-UHYGZKCKSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-12-6-5-9-19(12)27-22(26)21-13(2)20-17(24-21)10-14(11-18(20)25)15-7-3-4-8-16(15)23/h3-4,7-8,12,14,19,24H,5-6,9-11H2,1-2H3/t12-,14+,19+/m1/s1.

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

[(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 385.89 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 51408113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).