2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C30H34F3N5O3S — CID 177279672

About 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 177279672) has the molecular formula C30H34F3N5O3S and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 177279672
• Molecular Formula: C30H34F3N5O3S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.23
• IUPAC Name: 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: [C-]#[N+]COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(C)C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C30H34F3N5O3S/c1-21(2)37-15-12-22(13-16-37)36-26-8-5-9-28-25(26)17-23(38(28)19-30(31,32)33)7-6-14-35-27-11-10-24(42(4,39)40)18-29(27)41-20-34-3/h5,8-11,17-18,21-22,35-36H,12-16,19-20H2,1-2,4H3
• InChIKey: GRQDHKCEUOZSOW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 79.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 177279672) is 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is [C-]#[N+]COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(C)C)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is GRQDHKCEUOZSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O3S/c1-21(2)37-15-12-22(13-16-37)36-26-8-5-9-28-25(26)17-23(38(28)19-30(31,32)33)7-6-14-35-27-11-10-24(42(4,39)40)18-29(27)41-20-34-3/h5,8-11,17-18,21-22,35-36H,12-16,19-20H2,1-2,4H3.

What are the key properties of 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 601.70 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 177279672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).