2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C36H51F3N6O4S — CID 171638149

About 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 171638149) has the molecular formula C36H51F3N6O4S and a molecular weight of 720.90 g/mol. Its IUPAC name is 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 171638149
• Molecular Formula: C36H51F3N6O4S
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.36
• IUPAC Name: 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CNCCOCCOCCOCCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SN(C)C)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C36H51F3N6O4S/c1-40-15-19-47-21-23-49-24-22-48-20-18-44-16-12-28(13-17-44)42-32-8-5-9-34-31(32)25-29(45(34)27-36(37,38)39)7-6-14-41-33-11-10-30(50-43(2)3)26-35(33)46-4/h5,8-11,25-26,28,40-42H,12-24,27H2,1-4H3
• InChIKey: YVUJJAYDRSSBHW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 171638149) is 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CNCCOCCOCCOCCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SN(C)C)cc2OC)n3CC(F)(F)F)CC1.

What is the InChIKey of 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is YVUJJAYDRSSBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51F3N6O4S/c1-40-15-19-47-21-23-49-24-22-48-20-18-44-16-12-28(13-17-44)42-32-8-5-9-34-31(32)25-29(45(34)27-36(37,38)39)7-6-14-41-33-11-10-30(50-43(2)3)26-35(33)46-4/h5,8-11,25-26,28,40-42H,12-24,27H2,1-4H3.

What are the key properties of 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 720.90 g/mol, XLogP of 5.39, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(dimethylaminosulfanyl)-2-methoxyanilino]prop-1-ynyl]-N-[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 171638149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).