N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C27H30F4N4OS — CID 156712772

About N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 156712772) has the molecular formula C27H30F4N4OS and a molecular weight of 534.62 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 156712772
• Molecular Formula: C27H30F4N4OS
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.21
• IUPAC Name: N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CNSc1ccc(NCC#Cc2cc3c(NC4CCCCC4)cccc3n2CC(F)(F)F)c(OCF)c1
• InChI: InChI=1S/C27H30F4N4OS/c1-32-37-21-12-13-24(26(16-21)36-18-28)33-14-6-9-20-15-22-23(34-19-7-3-2-4-8-19)10-5-11-25(22)35(20)17-27(29,30)31/h5,10-13,15-16,19,32-34H,2-4,7-8,14,17-18H2,1H3
• InChIKey: SCYJFGNUFKIJIR-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 50.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 156712772) is N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CNSc1ccc(NCC#Cc2cc3c(NC4CCCCC4)cccc3n2CC(F)(F)F)c(OCF)c1.

What is the InChIKey of N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is SCYJFGNUFKIJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4OS/c1-32-37-21-12-13-24(26(16-21)36-18-28)33-14-6-9-20-15-22-23(34-19-7-3-2-4-8-19)10-5-11-25(22)35(20)17-27(29,30)31/h5,10-13,15-16,19,32-34H,2-4,7-8,14,17-18H2,1H3.

What are the key properties of N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 534.62 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 156712772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).