6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole

C37H50N2O5 — CID 59457131

About 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole

6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole (PubChem CID 59457131) has the molecular formula C37H50N2O5 and a molecular weight of 602.82 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole
• PubChem CID: 59457131
• Molecular Formula: C37H50N2O5
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.37
• IUPAC Name: 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole
• SMILES: COCCCN1CC(C)(C)c2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
• InChI: InChI=1S/C37H50N2O5/c1-37(2)27-39(19-7-20-40-3)34-23-28(11-16-33(34)37)25-44-36-24-38-18-17-32(36)29-12-14-31(15-13-29)43-22-8-21-42-26-30-9-5-6-10-35(30)41-4/h5-6,9-16,23,32,36,38H,7-8,17-22,24-27H2,1-4H3/t32-,36+/m1/s1
• InChIKey: DBQPOFKJNKTDPO-KUFVUHJUSA-N
• XLogP: 6.48
• TPSA: 61.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	6.48
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 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole?

The IUPAC name of 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole (CID 59457131) is 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole.

What is the SMILES notation for 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole?

The canonical SMILES for 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole is COCCCN1CC(C)(C)c2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole?

The InChIKey is DBQPOFKJNKTDPO-KUFVUHJUSA-N. The full InChI is InChI=1S/C37H50N2O5/c1-37(2)27-39(19-7-20-40-3)34-23-28(11-16-33(34)37)25-44-36-24-38-18-17-32(36)29-12-14-31(15-13-29)43-22-8-21-42-26-30-9-5-6-10-35(30)41-4/h5-6,9-16,23,32,36,38H,7-8,17-22,24-27H2,1-4H3/t32-,36+/m1/s1.

What are the key properties of 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole?

6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole has a molecular weight of 602.82 g/mol, XLogP of 6.48, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,3-dimethyl-2H-indole is sourced from PubChem (CID 59457131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).