4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol

C30H37F3N4O5 — CID 145356290

About 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol

4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol (PubChem CID 145356290) has the molecular formula C30H37F3N4O5 and a molecular weight of 590.64 g/mol. Its IUPAC name is 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol.

Molecular Properties

• Compound Name: 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol
• PubChem CID: 145356290
• Molecular Formula: C30H37F3N4O5
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.27
• IUPAC Name: 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol
• SMILES: CO.COc1cc(C=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H33F3N4O4.CH4O/c1-40-28-14-20(17-37)7-8-26(28)33-11-3-4-22-15-24-25(5-2-6-27(24)36(22)19-29(30,31)32)34-21-9-12-35(13-10-21)16-23(39)18-38;1-2/h2,5-8,14-15,17,21,23,33-34,38-39H,9-13,16,18-19H2,1H3;2H,1H3
• InChIKey: RXDBKWKAYQOEKU-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 119.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol?

The IUPAC name of 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol (CID 145356290) is 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol.

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

The canonical SMILES for 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol is CO.COc1cc(C=O)ccc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is RXDBKWKAYQOEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4.CH4O/c1-40-28-14-20(17-37)7-8-26(28)33-11-3-4-22-15-24-25(5-2-6-27(24)36(22)19-29(30,31)32)34-21-9-12-35(13-10-21)16-23(39)18-38;1-2/h2,5-8,14-15,17,21,23,33-34,38-39H,9-13,16,18-19H2,1H3;2H,1H3.

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

4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol has a molecular weight of 590.64 g/mol, XLogP of 3.33, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;methanol is sourced from PubChem (CID 145356290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).