ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

C28H36N2O4 — CID 124767416

About ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (PubChem CID 124767416) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
• PubChem CID: 124767416
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3CCCC[C@H]3C)cc12
• InChI: InChI=1S/C28H36N2O4/c1-5-33-28(32)27-21(4)30(22-11-9-19(2)10-12-22)26-14-13-24(16-25(26)27)34-18-23(31)17-29-15-7-6-8-20(29)3/h9-14,16,20,23,31H,5-8,15,17-18H2,1-4H3/t20-,23-/m1/s1
• InChIKey: MTJUAQXHZQBOCH-NFBKMPQASA-N
• XLogP: 5.04
• TPSA: 63.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The IUPAC name of ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (CID 124767416) is ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

What is the SMILES notation for ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The canonical SMILES for ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3CCCC[C@H]3C)cc12.

What is the InChIKey of ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The InChIKey is MTJUAQXHZQBOCH-NFBKMPQASA-N. The full InChI is InChI=1S/C28H36N2O4/c1-5-33-28(32)27-21(4)30(22-11-9-19(2)10-12-22)26-14-13-24(16-25(26)27)34-18-23(31)17-29-15-7-6-8-20(29)3/h9-14,16,20,23,31H,5-8,15,17-18H2,1-4H3/t20-,23-/m1/s1.

What are the key properties of ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is sourced from PubChem (CID 124767416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).