2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol

C29H27F3N2O3 — CID 143762034

About 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol

2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol (PubChem CID 143762034) has the molecular formula C29H27F3N2O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol.

Molecular Properties

• Compound Name: 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol
• PubChem CID: 143762034
• Molecular Formula: C29H27F3N2O3
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol
• SMILES: Cc1ccc(C)c(C#Cc2ccc(OC(F)(F)F)c(C(O)NC(CO)Cc3c[nH]c4ccccc34)c2)c1
• InChI: InChI=1S/C29H27F3N2O3/c1-18-7-8-19(2)21(13-18)11-9-20-10-12-27(37-29(30,31)32)25(14-20)28(36)34-23(17-35)15-22-16-33-26-6-4-3-5-24(22)26/h3-8,10,12-14,16,23,28,33-36H,15,17H2,1-2H3
• InChIKey: RDPYULPVMWPUDK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 77.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol?

The IUPAC name of 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol (CID 143762034) is 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol.

What is the SMILES notation for 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol?

The canonical SMILES for 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol is Cc1ccc(C)c(C#Cc2ccc(OC(F)(F)F)c(C(O)NC(CO)Cc3c[nH]c4ccccc34)c2)c1.

What is the InChIKey of 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol?

The InChIKey is RDPYULPVMWPUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O3/c1-18-7-8-19(2)21(13-18)11-9-20-10-12-27(37-29(30,31)32)25(14-20)28(36)34-23(17-35)15-22-16-33-26-6-4-3-5-24(22)26/h3-8,10,12-14,16,23,28,33-36H,15,17H2,1-2H3.

What are the key properties of 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol?

2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol has a molecular weight of 508.54 g/mol, XLogP of 5.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 143762034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).