benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C43H50N2O7 — CID 68502154

About benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 68502154) has the molecular formula C43H50N2O7 and a molecular weight of 706.88 g/mol. Its IUPAC name is benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 68502154
• Molecular Formula: C43H50N2O7
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.36
• IUPAC Name: benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• SMILES: COCCCC(OC1CN(C(=O)OCc2ccccc2)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1)c1ccc2cc[nH]c2c1
• InChI: InChI=1S/C43H50N2O7/c1-47-25-8-14-41(35-16-15-34-21-23-44-39(34)28-35)52-42-29-45(43(46)51-30-32-10-4-3-5-11-32)24-22-38(42)33-17-19-37(20-18-33)50-27-9-26-49-31-36-12-6-7-13-40(36)48-2/h3-7,10-13,15-21,23,28,38,41-42,44H,8-9,14,22,24-27,29-31H2,1-2H3
• InChIKey: JKRYECYFCPPWAN-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 91.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	8.84
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 benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 68502154) is benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COCCCC(OC1CN(C(=O)OCc2ccccc2)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1)c1ccc2cc[nH]c2c1.

What is the InChIKey of benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

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

What are the key properties of benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 706.88 g/mol, XLogP of 8.84, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[1-(1H-indol-6-yl)-4-methoxybutoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68502154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).