1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone

C30H35F3N4O2 — CID 167633698

About 1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone

1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone (PubChem CID 167633698) has the molecular formula C30H35F3N4O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone
• PubChem CID: 167633698
• Molecular Formula: C30H35F3N4O2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.27
• IUPAC Name: 1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone
• SMILES: COc1cc(C(C)=O)ccc1NCC#Cc1cc2c(NCCC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C30H35F3N4O2/c1-21(38)23-9-10-27(29(18-23)39-3)34-14-5-6-24-19-25-26(35-15-11-22-12-16-36(2)17-13-22)7-4-8-28(25)37(24)20-30(31,32)33/h4,7-10,18-19,22,34-35H,11-17,20H2,1-3H3
• InChIKey: OEACMCFOASXKCM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 58.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	6.02
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 1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone?

The IUPAC name of 1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone (CID 167633698) is 1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone.

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

The canonical SMILES for 1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone is COc1cc(C(C)=O)ccc1NCC#Cc1cc2c(NCCC3CCN(C)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is OEACMCFOASXKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O2/c1-21(38)23-9-10-27(29(18-23)39-3)34-14-5-6-24-19-25-26(35-15-11-22-12-16-36(2)17-13-22)7-4-8-28(25)37(24)20-30(31,32)33/h4,7-10,18-19,22,34-35H,11-17,20H2,1-3H3.

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

1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone has a molecular weight of 540.63 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methoxy-4-[3-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]ethanone is sourced from PubChem (CID 167633698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).