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

C31H42F3N5OS — CID 156713052

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

N-cyclohexyl-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-ethylethanamine (PubChem CID 156713052) has the molecular formula C31H42F3N5OS and a molecular weight of 589.77 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-ethylethanamine.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-ethylethanamine
• PubChem CID: 156713052
• Molecular Formula: C31H42F3N5OS
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.31
• IUPAC Name: N-cyclohexyl-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-ethylethanamine
• SMILES: CCNCC.CNSc1ccc(NCC#Cc2cc3c(NC4CCCCC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C27H31F3N4OS.C4H11N/c1-31-36-21-13-14-24(26(17-21)35-2)32-15-7-10-20-16-22-23(33-19-8-4-3-5-9-19)11-6-12-25(22)34(20)18-27(28,29)30;1-3-5-4-2/h6,11-14,16-17,19,31-33H,3-5,8-9,15,18H2,1-2H3;5H,3-4H2,1-2H3
• InChIKey: FMQQZTIRYXBHGV-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 62.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-ethylethanamine?

The IUPAC name of N-cyclohexyl-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-ethylethanamine (CID 156713052) is N-cyclohexyl-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-ethylethanamine.

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

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

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

The InChIKey is FMQQZTIRYXBHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4OS.C4H11N/c1-31-36-21-13-14-24(26(17-21)35-2)32-15-7-10-20-16-22-23(33-19-8-4-3-5-9-19)11-6-12-25(22)34(20)18-27(28,29)30;1-3-5-4-2/h6,11-14,16-17,19,31-33H,3-5,8-9,15,18H2,1-2H3;5H,3-4H2,1-2H3.

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

N-cyclohexyl-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-ethylethanamine has a molecular weight of 589.77 g/mol, XLogP of 7.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-ethylethanamine is sourced from PubChem (CID 156713052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).