1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol

C30H29F6N2O3- — CID 123177910

About 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol

1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol (PubChem CID 123177910) has the molecular formula C30H29F6N2O3- and a molecular weight of 579.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
• PubChem CID: 123177910
• Molecular Formula: C30H29F6N2O3-
• Molecular Weight: 579.56 g/mol
• Exact Mass: 579.21
• IUPAC Name: 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
• SMILES: [CH2-]C1CN(c2cccc(C3(Cc4cccc(OC(F)(F)F)c4)CN(CC(O)C(F)(F)F)c4ccccc43)c2)CCO1
• InChI: InChI=1S/C30H29F6N2O3/c1-20-17-37(12-13-40-20)23-8-5-7-22(15-23)28(16-21-6-4-9-24(14-21)41-30(34,35)36)19-38(18-27(39)29(31,32)33)26-11-3-2-10-25(26)28/h2-11,14-15,20,27,39H,1,12-13,16-19H2/q-1
• InChIKey: JGTYOVHVJWNXQR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol (CID 123177910) is 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol is [CH2-]C1CN(c2cccc(C3(Cc4cccc(OC(F)(F)F)c4)CN(CC(O)C(F)(F)F)c4ccccc43)c2)CCO1.

What is the InChIKey of 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?

The InChIKey is JGTYOVHVJWNXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N2O3/c1-20-17-37(12-13-40-20)23-8-5-7-22(15-23)28(16-21-6-4-9-24(14-21)41-30(34,35)36)19-38(18-27(39)29(31,32)33)26-11-3-2-10-25(26)28/h2-11,14-15,20,27,39H,1,12-13,16-19H2/q-1.

What are the key properties of 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol?

1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol has a molecular weight of 579.56 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol is sourced from PubChem (CID 123177910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).