3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol

C26H36F3N3O4 — CID 123478167

About 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol

3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol (PubChem CID 123478167) has the molecular formula C26H36F3N3O4 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol
• PubChem CID: 123478167
• Molecular Formula: C26H36F3N3O4
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.27
• IUPAC Name: 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol
• SMILES: Cc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc3c(c(C(N)O)c2)N(CCCO)CC3)c1
• InChI: InChI=1S/C26H36F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-5,12,14-15,18,25,31,33-34H,3,6-11,13,16,30H2,1-2H3
• InChIKey: ZCQUXCBAAKQPKW-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 100.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol?

The IUPAC name of 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol (CID 123478167) is 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol.

What is the SMILES notation for 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol?

The canonical SMILES for 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol is Cc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc3c(c(C(N)O)c2)N(CCCO)CC3)c1.

What is the InChIKey of 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol?

The InChIKey is ZCQUXCBAAKQPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-5,12,14-15,18,25,31,33-34H,3,6-11,13,16,30H2,1-2H3.

What are the key properties of 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol?

3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol has a molecular weight of 511.59 g/mol, XLogP of 3.23, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol is sourced from PubChem (CID 123478167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).