4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole

C35H44N2O5 — CID 59457155

About 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole

4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole (PubChem CID 59457155) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole.

Molecular Properties

• Compound Name: 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole
• PubChem CID: 59457155
• Molecular Formula: C35H44N2O5
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.33
• IUPAC Name: 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole
• SMILES: COCCCn1ccc2c(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cccc21
• InChI: InChI=1S/C35H44N2O5/c1-38-21-6-19-37-20-17-31-28(9-5-10-33(31)37)26-42-35-24-36-18-16-32(35)27-12-14-30(15-13-27)41-23-7-22-40-25-29-8-3-4-11-34(29)39-2/h3-5,8-15,17,20,32,35-36H,6-7,16,18-19,21-26H2,1-2H3/t32-,35+/m1/s1
• InChIKey: UAVHDGYDMLINLG-LDNVYYCDSA-N
• XLogP: 6.33
• TPSA: 63.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
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 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole?

The IUPAC name of 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole (CID 59457155) is 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole.

What is the SMILES notation for 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole?

The canonical SMILES for 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole is COCCCn1ccc2c(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cccc21.

What is the InChIKey of 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole?

The InChIKey is UAVHDGYDMLINLG-LDNVYYCDSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-38-21-6-19-37-20-17-31-28(9-5-10-33(31)37)26-42-35-24-36-18-16-32(35)27-12-14-30(15-13-27)41-23-7-22-40-25-29-8-3-4-11-34(29)39-2/h3-5,8-15,17,20,32,35-36H,6-7,16,18-19,21-26H2,1-2H3/t32-,35+/m1/s1.

What are the key properties of 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole?

4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole has a molecular weight of 572.75 g/mol, XLogP of 6.33, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)indole is sourced from PubChem (CID 59457155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).