2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C29H35F3N4O3S — CID 156712364

About 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 156712364) has the molecular formula C29H35F3N4O3S and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 156712364
• Molecular Formula: C29H35F3N4O3S
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.O=CCO
• InChI: InChI=1S/C27H31F3N4OS.C2H4O2/c1-33-14-11-19(12-15-33)32-23-7-4-8-25-22(23)16-20(34(25)18-27(28,29)30)6-5-13-31-24-10-9-21(36-3)17-26(24)35-2;3-1-2-4/h4,7-10,16-17,19,31-32H,11-15,18H2,1-3H3;1,4H,2H2
• InChIKey: SRRKVQJRDVABCW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 78.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 156712364) is 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.O=CCO.

What is the InChIKey of 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is SRRKVQJRDVABCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4OS.C2H4O2/c1-33-14-11-19(12-15-33)32-23-7-4-8-25-22(23)16-20(34(25)18-27(28,29)30)6-5-13-31-24-10-9-21(36-3)17-26(24)35-2;3-1-2-4/h4,7-10,16-17,19,31-32H,11-15,18H2,1-3H3;1,4H,2H2.

What are the key properties of 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 576.69 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyacetaldehyde;2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 156712364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).