2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole

C37H39FN2O2 — CID 142675367

About 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole

2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole (PubChem CID 142675367) has the molecular formula C37H39FN2O2 and a molecular weight of 562.73 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole
• PubChem CID: 142675367
• Molecular Formula: C37H39FN2O2
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.30
• IUPAC Name: 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole
• SMILES: CC1c2cc(OCc3ccccc3)ccc2N(Cc2ccc(OC(C)N3C=CCCCC3)cc2)C1c1ccc(F)cc1
• InChI: InChI=1S/C37H39FN2O2/c1-27-35-24-34(41-26-30-10-6-5-7-11-30)20-21-36(35)40(37(27)31-14-16-32(38)17-15-31)25-29-12-18-33(19-13-29)42-28(2)39-22-8-3-4-9-23-39/h5-8,10-22,24,27-28,37H,3-4,9,23,25-26H2,1-2H3
• InChIKey: ZNANMVSVIYIJFD-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole?

The IUPAC name of 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole (CID 142675367) is 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole.

What is the SMILES notation for 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole?

The canonical SMILES for 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole is CC1c2cc(OCc3ccccc3)ccc2N(Cc2ccc(OC(C)N3C=CCCCC3)cc2)C1c1ccc(F)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole?

The InChIKey is ZNANMVSVIYIJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN2O2/c1-27-35-24-34(41-26-30-10-6-5-7-11-30)20-21-36(35)40(37(27)31-14-16-32(38)17-15-31)25-29-12-18-33(19-13-29)42-28(2)39-22-8-3-4-9-23-39/h5-8,10-22,24,27-28,37H,3-4,9,23,25-26H2,1-2H3.

What are the key properties of 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole?

2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole has a molecular weight of 562.73 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole is sourced from PubChem (CID 142675367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).