benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate

C43H50N2O7 — CID 68503301

About benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate

benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68503301) has the molecular formula C43H50N2O7 and a molecular weight of 706.88 g/mol. Its IUPAC name is benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 68503301
• Molecular Formula: C43H50N2O7
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.36
• IUPAC Name: benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCn1c(COC2CN(C(=O)OCc3ccccc3)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)cc2ccccc21
• InChI: InChI=1S/C43H50N2O7/c1-47-25-10-23-45-37(28-35-14-6-8-16-40(35)45)32-51-42-29-44(43(46)52-30-33-12-4-3-5-13-33)24-22-39(42)34-18-20-38(21-19-34)50-27-11-26-49-31-36-15-7-9-17-41(36)48-2/h3-9,12-21,28,39,42H,10-11,22-27,29-32H2,1-2H3
• InChIKey: DOSAUWVISQJITB-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 80.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate (CID 68503301) is benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate is COCCCn1c(COC2CN(C(=O)OCc3ccccc3)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)cc2ccccc21.

What is the InChIKey of benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is DOSAUWVISQJITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2O7/c1-47-25-10-23-45-37(28-35-14-6-8-16-40(35)45)32-51-42-29-44(43(46)52-30-33-12-4-3-5-13-33)24-22-39(42)34-18-20-38(21-19-34)50-27-11-26-49-31-36-15-7-9-17-41(36)48-2/h3-9,12-21,28,39,42H,10-11,22-27,29-32H2,1-2H3.

What are the key properties of benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate?

benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 706.88 g/mol, XLogP of 8.38, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[1-(3-methoxypropyl)indol-2-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68503301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).