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

C24H30N2O3 — CID 51407253

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

[(1R,2R)-2-methylcyclopentyl] (6S)-6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 51407253) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is [(1R,2R)-2-methylcyclopentyl] (6S)-6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R)-2-methylcyclopentyl] (6S)-6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• PubChem CID: 51407253
• Molecular Formula: C24H30N2O3
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.23
• IUPAC Name: [(1R,2R)-2-methylcyclopentyl] (6S)-6-[4-(dimethylamino)phenyl]-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](c1ccc(N(C)C)cc1)C2
• InChI: InChI=1S/C24H30N2O3/c1-14-6-5-7-21(14)29-24(28)23-15(2)22-19(25-23)12-17(13-20(22)27)16-8-10-18(11-9-16)26(3)4/h8-11,14,17,21,25H,5-7,12-13H2,1-4H3/t14-,17+,21-/m1/s1
• InChIKey: VIGRJFNSOYZCGW-DAESXHAQSA-N
• XLogP: 4.65
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,2R)-2-methylcyclopentyl] (6S)-6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 51407253) is [(1R,2R)-2-methylcyclopentyl] (6S)-6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

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

The canonical SMILES for [(1R,2R)-2-methylcyclopentyl] (6S)-6-[4-(dimethylamino)phenyl]-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](c1ccc(N(C)C)cc1)C2.

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

The InChIKey is VIGRJFNSOYZCGW-DAESXHAQSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-14-6-5-7-21(14)29-24(28)23-15(2)22-19(25-23)12-17(13-20(22)27)16-8-10-18(11-9-16)26(3)4/h8-11,14,17,21,25H,5-7,12-13H2,1-4H3/t14-,17+,21-/m1/s1.

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

[(1R,2R)-2-methylcyclopentyl] (6S)-6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-methylcyclopentyl] (6S)-6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 51407253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).