N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C28H33F3N4O2S — CID 156712757

About N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 156712757) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 156712757
• Molecular Formula: C28H33F3N4O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3OC)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C28H33F3N4O2S/c1-34-14-12-24(27(17-34)37-3)33-22-8-5-9-25-21(22)15-19(35(25)18-28(29,30)31)7-6-13-32-23-11-10-20(38-4)16-26(23)36-2/h5,8-11,15-16,24,27,32-33H,12-14,17-18H2,1-4H3
• InChIKey: GQYCFCCRGMQBAV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 50.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 156712757) is N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

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

The canonical SMILES for N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3OC)cccc2n1CC(F)(F)F.

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

The InChIKey is GQYCFCCRGMQBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O2S/c1-34-14-12-24(27(17-34)37-3)33-22-8-5-9-25-21(22)15-19(35(25)18-28(29,30)31)7-6-13-32-23-11-10-20(38-4)16-26(23)36-2/h5,8-11,15-16,24,27,32-33H,12-14,17-18H2,1-4H3.

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

N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 546.66 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxy-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 156712757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).