2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C28H30F3N3O2S — CID 177247131

About 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 177247131) has the molecular formula C28H30F3N3O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 177247131
• Molecular Formula: C28H30F3N3O2S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(SC(C)C)ccc1NCC#Cc1cc2c(NC34COC(C3)C4)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C28H30F3N3O2S/c1-18(2)37-21-9-10-24(26(13-21)35-3)32-11-5-6-19-12-22-23(33-27-14-20(15-27)36-17-27)7-4-8-25(22)34(19)16-28(29,30)31/h4,7-10,12-13,18,20,32-33H,11,14-17H2,1-3H3
• InChIKey: POTGRJNZAALXSL-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 47.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 177247131) is 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(SC(C)C)ccc1NCC#Cc1cc2c(NC34COC(C3)C4)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is POTGRJNZAALXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2S/c1-18(2)37-21-9-10-24(26(13-21)35-3)32-11-5-6-19-12-22-23(33-27-14-20(15-27)36-17-27)7-4-8-25(22)34(19)16-28(29,30)31/h4,7-10,12-13,18,20,32-33H,11,14-17H2,1-3H3.

What are the key properties of 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 529.63 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxy-4-propan-2-ylsulfanylanilino)prop-1-ynyl]-N-(2-oxabicyclo[2.1.1]hexan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 177247131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).