1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one

C31H37F3N4O4 — CID 167562312

About 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one

1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one (PubChem CID 167562312) has the molecular formula C31H37F3N4O4 and a molecular weight of 586.66 g/mol. Its IUPAC name is 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one
• PubChem CID: 167562312
• Molecular Formula: C31H37F3N4O4
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.28
• IUPAC Name: 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(O)CO)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C31H37F3N4O4/c1-3-29(41)21-9-10-27(30(16-21)42-2)35-13-5-6-23-17-25-26(7-4-8-28(25)38(23)20-31(32,33)34)36-22-11-14-37(15-12-22)18-24(40)19-39/h4,7-10,16-17,22,24,35-36,39-40H,3,11-15,18-20H2,1-2H3
• InChIKey: JEUSUOPYWRONHZ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 98.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one?

The IUPAC name of 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one (CID 167562312) is 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one.

What is the SMILES notation for 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one?

The canonical SMILES for 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one is CCC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(O)CO)CC4)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one?

The InChIKey is JEUSUOPYWRONHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O4/c1-3-29(41)21-9-10-27(30(16-21)42-2)35-13-5-6-23-17-25-26(7-4-8-28(25)38(23)20-31(32,33)34)36-22-11-14-37(15-12-22)18-24(40)19-39/h4,7-10,16-17,22,24,35-36,39-40H,3,11-15,18-20H2,1-2H3.

What are the key properties of 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one?

1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one has a molecular weight of 586.66 g/mol, XLogP of 4.50, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one is sourced from PubChem (CID 167562312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).