2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine

C24H26F3N3OS — CID 162526244

About 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 162526244) has the molecular formula C24H26F3N3OS and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 162526244
• Molecular Formula: C24H26F3N3OS
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.17
• IUPAC Name: 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: C=S(C)c1ccc(NCC#Cc2cc3c(N(C)C)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C24H26F3N3OS/c1-29(2)21-9-6-10-22-19(21)14-17(30(22)16-24(25,26)27)8-7-13-28-20-12-11-18(32(4)5)15-23(20)31-3/h6,9-12,14-15,28H,4,13,16H2,1-3,5H3
• InChIKey: JIIOIYYPFHOISA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 29.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 162526244) is 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine is C=S(C)c1ccc(NCC#Cc2cc3c(N(C)C)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is JIIOIYYPFHOISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3OS/c1-29(2)21-9-6-10-22-19(21)14-17(30(22)16-24(25,26)27)8-7-13-28-20-12-11-18(32(4)5)15-23(20)31-3/h6,9-12,14-15,28H,4,13,16H2,1-3,5H3.

What are the key properties of 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 461.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-methoxy-4-[methyl(methylidene)-λ4-sulfanyl]anilino]prop-1-ynyl]-N,N-dimethyl-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 162526244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).