5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol

C33H39F3N4O2S — CID 156712710

About 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol

5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol (PubChem CID 156712710) has the molecular formula C33H39F3N4O2S and a molecular weight of 612.76 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol.

Molecular Properties

• Compound Name: 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol
• PubChem CID: 156712710
• Molecular Formula: C33H39F3N4O2S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.27
• IUPAC Name: 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol
• SMILES: CSc1ccc(NCC#Cc2cc3c(NC4CCC(N5CCC6(CC5)COC6)CC4)cccc3n2CC(F)(F)F)c(O)c1
• InChI: InChI=1S/C33H39F3N4O2S/c1-43-26-11-12-29(31(41)19-26)37-15-3-4-25-18-27-28(5-2-6-30(27)40(25)20-33(34,35)36)38-23-7-9-24(10-8-23)39-16-13-32(14-17-39)21-42-22-32/h2,5-6,11-12,18-19,23-24,37-38,41H,7-10,13-17,20-22H2,1H3
• InChIKey: YSGUBFYACDWLDW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 61.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol?

The IUPAC name of 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol (CID 156712710) is 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol.

What is the SMILES notation for 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol?

The canonical SMILES for 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol is CSc1ccc(NCC#Cc2cc3c(NC4CCC(N5CCC6(CC5)COC6)CC4)cccc3n2CC(F)(F)F)c(O)c1.

What is the InChIKey of 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol?

The InChIKey is YSGUBFYACDWLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O2S/c1-43-26-11-12-29(31(41)19-26)37-15-3-4-25-18-27-28(5-2-6-30(27)40(25)20-33(34,35)36)38-23-7-9-24(10-8-23)39-16-13-32(14-17-39)21-42-22-32/h2,5-6,11-12,18-19,23-24,37-38,41H,7-10,13-17,20-22H2,1H3.

What are the key properties of 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol?

5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol has a molecular weight of 612.76 g/mol, XLogP of 6.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methylsulfanyl-2-[3-[4-[[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenol is sourced from PubChem (CID 156712710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).