4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole

C54H60N4O3 — CID 23045428

About 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole

4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole (PubChem CID 23045428) has the molecular formula C54H60N4O3 and a molecular weight of 813.10 g/mol. Its IUPAC name is 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole.

Molecular Properties

• Compound Name: 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole
• PubChem CID: 23045428
• Molecular Formula: C54H60N4O3
• Molecular Weight: 813.10 g/mol
• Exact Mass: 812.47
• IUPAC Name: 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole
• SMILES: c1ccc(OCC(CN2c3ccccc3CC2c2ccccc2)N2CCCC2)cc1.c1ccc(OCC(CN2c3ccccc3OCC2c2ccccc2)N2CCCC2)cc1
• InChI: InChI=1S/C27H30N2O2.C27H30N2O/c1-3-11-22(12-4-1)26-21-31-27-16-8-7-15-25(27)29(26)19-23(28-17-9-10-18-28)20-30-24-13-5-2-6-14-24;1-3-11-22(12-4-1)27-19-23-13-7-8-16-26(23)29(27)20-24(28-17-9-10-18-28)21-30-25-14-5-2-6-15-25/h1-8,11-16,23,26H,9-10,17-21H2;1-8,11-16,24,27H,9-10,17-21H2
• InChIKey: GFZPJARGESAGGK-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 40.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.10
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole?

The IUPAC name of 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole (CID 23045428) is 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole.

What is the SMILES notation for 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole?

The canonical SMILES for 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole is c1ccc(OCC(CN2c3ccccc3CC2c2ccccc2)N2CCCC2)cc1.c1ccc(OCC(CN2c3ccccc3OCC2c2ccccc2)N2CCCC2)cc1.

What is the InChIKey of 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole?

The InChIKey is GFZPJARGESAGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2.C27H30N2O/c1-3-11-22(12-4-1)26-21-31-27-16-8-7-15-25(27)29(26)19-23(28-17-9-10-18-28)20-30-24-13-5-2-6-14-24;1-3-11-22(12-4-1)27-19-23-13-7-8-16-26(23)29(27)20-24(28-17-9-10-18-28)21-30-25-14-5-2-6-15-25/h1-8,11-16,23,26H,9-10,17-21H2;1-8,11-16,24,27H,9-10,17-21H2.

What are the key properties of 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole?

4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole has a molecular weight of 813.10 g/mol, XLogP of 10.50, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-3-phenyl-2,3-dihydro-1,4-benzoxazine;1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2-phenyl-2,3-dihydroindole is sourced from PubChem (CID 23045428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).