2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C26H29F6N3O2S — CID 156712338

About 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 156712338) has the molecular formula C26H29F6N3O2S and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 156712338
• Molecular Formula: C26H29F6N3O2S
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.19
• IUPAC Name: 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CSC1C=C(OC(F)(F)F)C(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)CC1
• InChI: InChI=1S/C26H29F6N3O2S/c1-38-19-7-8-22(24(15-19)37-26(30,31)32)33-11-3-4-18-14-20-21(34-17-9-12-36-13-10-17)5-2-6-23(20)35(18)16-25(27,28)29/h2,5-6,14-15,17,19,22,33-34H,7-13,16H2,1H3
• InChIKey: QBOZCMJSJBGRLD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 47.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 156712338) is 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is CSC1C=C(OC(F)(F)F)C(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)CC1.

What is the InChIKey of 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is QBOZCMJSJBGRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N3O2S/c1-38-19-7-8-22(24(15-19)37-26(30,31)32)33-11-3-4-18-14-20-21(34-17-9-12-36-13-10-17)5-2-6-23(20)35(18)16-25(27,28)29/h2,5-6,14-15,17,19,22,33-34H,7-13,16H2,1H3.

What are the key properties of 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 561.59 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 156712338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).