N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C29H35F3N4O4S — CID 130338424

About N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338424) has the molecular formula C29H35F3N4O4S and a molecular weight of 592.68 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130338424
• Molecular Formula: C29H35F3N4O4S
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.23
• IUPAC Name: N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COCCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C29H35F3N4O4S/c1-39-17-16-35-14-11-21(12-15-35)34-25-7-4-8-27-24(25)18-22(36(27)20-29(30,31)32)6-5-13-33-26-10-9-23(41(3,37)38)19-28(26)40-2/h4,7-10,18-19,21,33-34H,11-17,20H2,1-3H3
• InChIKey: XKJPCTHUHYNZTH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338424) is N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

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

The canonical SMILES for N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COCCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.

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

The InChIKey is XKJPCTHUHYNZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O4S/c1-39-17-16-35-14-11-21(12-15-35)34-25-7-4-8-27-24(25)18-22(36(27)20-29(30,31)32)6-5-13-33-26-10-9-23(41(3,37)38)19-28(26)40-2/h4,7-10,18-19,21,33-34H,11-17,20H2,1-3H3.

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

N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 592.68 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).