N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C28H31F6N3OS — CID 156712120

About N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 156712120) has the molecular formula C28H31F6N3OS and a molecular weight of 571.63 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 156712120
• Molecular Formula: C28H31F6N3OS
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.21
• IUPAC Name: N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CSC1C=CC(NCC#Cc2cc3c(NC4=CCCCC4)cccc3n2CC(F)(F)F)C(OCC(F)(F)F)C1
• InChI: InChI=1S/C28H31F6N3OS/c1-39-21-12-13-24(26(16-21)38-18-28(32,33)34)35-14-6-9-20-15-22-23(36-19-7-3-2-4-8-19)10-5-11-25(22)37(20)17-27(29,30)31/h5,7,10-13,15,21,24,26,35-36H,2-4,8,14,16-18H2,1H3
• InChIKey: YFMKYULTOFAQEK-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 38.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 156712120) is N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CSC1C=CC(NCC#Cc2cc3c(NC4=CCCCC4)cccc3n2CC(F)(F)F)C(OCC(F)(F)F)C1.

What is the InChIKey of N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is YFMKYULTOFAQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N3OS/c1-39-21-12-13-24(26(16-21)38-18-28(32,33)34)35-14-6-9-20-15-22-23(36-19-7-3-2-4-8-19)10-5-11-25(22)37(20)17-27(29,30)31/h5,7,10-13,15,21,24,26,35-36H,2-4,8,14,16-18H2,1H3.

What are the key properties of N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 571.63 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 156712120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).