ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one

C34H44F3N5O3S — CID 156712455

About ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one

ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one (PubChem CID 156712455) has the molecular formula C34H44F3N5O3S and a molecular weight of 659.82 g/mol. Its IUPAC name is ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one.

Molecular Properties

• Compound Name: ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one
• PubChem CID: 156712455
• Molecular Formula: C34H44F3N5O3S
• Molecular Weight: 659.82 g/mol
• Exact Mass: 659.31
• IUPAC Name: ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one
• SMILES: C=C.CN.COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(CC4CCC(=O)O4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H35F3N4O3S.C2H4.CH5N/c1-40-29-18-24(42-2)9-10-27(29)35-14-4-5-22-17-25-26(6-3-7-28(25)38(22)20-31(32,33)34)36-21-12-15-37(16-13-21)19-23-8-11-30(39)41-23;2*1-2/h3,6-7,9-10,17-18,21,23,35-36H,8,11-16,19-20H2,1-2H3;1-2H2;2H2,1H3
• InChIKey: ZPVRIMPCBNGQSR-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.82
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one?

The IUPAC name of ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one (CID 156712455) is ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one.

What is the SMILES notation for ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one?

The canonical SMILES for ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one is C=C.CN.COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(CC4CCC(=O)O4)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one?

The InChIKey is ZPVRIMPCBNGQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O3S.C2H4.CH5N/c1-40-29-18-24(42-2)9-10-27(29)35-14-4-5-22-17-25-26(6-3-7-28(25)38(22)20-31(32,33)34)36-21-12-15-37(16-13-21)19-23-8-11-30(39)41-23;2*1-2/h3,6-7,9-10,17-18,21,23,35-36H,8,11-16,19-20H2,1-2H3;1-2H2;2H2,1H3.

What are the key properties of ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one?

ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one has a molecular weight of 659.82 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;methanamine;5-[[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methyl]oxolan-2-one is sourced from PubChem (CID 156712455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).