methyl 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate

C30H35F3N4O5 — CID 130338428

About methyl 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate

methyl 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate (PubChem CID 130338428) has the molecular formula C30H35F3N4O5 and a molecular weight of 588.63 g/mol. Its IUPAC name is methyl 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate
• PubChem CID: 130338428
• Molecular Formula: C30H35F3N4O5
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.26
• IUPAC Name: methyl 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(O)CO)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C30H35F3N4O5/c1-41-28-15-20(29(40)42-2)8-9-26(28)34-12-4-5-22-16-24-25(6-3-7-27(24)37(22)19-30(31,32)33)35-21-10-13-36(14-11-21)17-23(39)18-38/h3,6-9,15-16,21,23,34-35,38-39H,10-14,17-19H2,1-2H3
• InChIKey: ZKZFXRJGYHSQHD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 108.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate (CID 130338428) is methyl 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate.

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

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

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

The InChIKey is ZKZFXRJGYHSQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O5/c1-41-28-15-20(29(40)42-2)8-9-26(28)34-12-4-5-22-16-24-25(6-3-7-27(24)37(22)19-30(31,32)33)35-21-10-13-36(14-11-21)17-23(39)18-38/h3,6-9,15-16,21,23,34-35,38-39H,10-14,17-19H2,1-2H3.

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

methyl 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate has a molecular weight of 588.63 g/mol, XLogP of 3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate is sourced from PubChem (CID 130338428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).