3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

C36H46N2O7 — CID 68502300

About 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68502300) has the molecular formula C36H46N2O7 and a molecular weight of 618.77 g/mol. Its IUPAC name is 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 68502300
• Molecular Formula: C36H46N2O7
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.33
• IUPAC Name: 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3c(c2)N(CCO)CC3(C)C)cc1
• InChI: InChI=1S/C36H46N2O7/c1-36(2)25-38(17-18-39)32-21-26(9-14-31(32)36)23-45-34-22-37(35(40)41)16-15-30(34)27-10-12-29(13-11-27)44-20-6-19-43-24-28-7-4-5-8-33(28)42-3/h4-5,7-14,21,30,34,39H,6,15-20,22-25H2,1-3H3,(H,40,41)
• InChIKey: ACLUESPXHXWCKM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 100.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 68502300) is 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3c(c2)N(CCO)CC3(C)C)cc1.

What is the InChIKey of 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The InChIKey is ACLUESPXHXWCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O7/c1-36(2)25-38(17-18-39)32-21-26(9-14-31(32)36)23-45-34-22-37(35(40)41)16-15-30(34)27-10-12-29(13-11-27)44-20-6-19-43-24-28-7-4-5-8-33(28)42-3/h4-5,7-14,21,30,34,39H,6,15-20,22-25H2,1-3H3,(H,40,41).

What are the key properties of 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 618.77 g/mol, XLogP of 5.82, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-hydroxyethyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68502300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).