4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile

C27H28F3N5O — CID 130338173

About 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile

4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile (PubChem CID 130338173) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile.

Molecular Properties

• Compound Name: 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile
• PubChem CID: 130338173
• Molecular Formula: C27H28F3N5O
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile
• SMILES: COc1ccc(C#N)cc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H28F3N5O/c1-34-13-10-20(11-14-34)33-23-6-3-7-25-22(23)16-21(35(25)18-27(28,29)30)5-4-12-32-24-15-19(17-31)8-9-26(24)36-2/h3,6-9,15-16,20,32-33H,10-14,18H2,1-2H3
• InChIKey: SWOXRTNMFMPALT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 65.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile?

The IUPAC name of 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile (CID 130338173) is 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile.

What is the SMILES notation for 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile?

The canonical SMILES for 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile is COc1ccc(C#N)cc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile?

The InChIKey is SWOXRTNMFMPALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-34-13-10-20(11-14-34)33-23-6-3-7-25-22(23)16-21(35(25)18-27(28,29)30)5-4-12-32-24-15-19(17-31)8-9-26(24)36-2/h3,6-9,15-16,20,32-33H,10-14,18H2,1-2H3.

What are the key properties of 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile?

4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile has a molecular weight of 495.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzonitrile is sourced from PubChem (CID 130338173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).