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

C28H31F3N4O3 — CID 130337910

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

methyl 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate (PubChem CID 130337910) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is methyl 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate.

Molecular Properties

• Compound Name: methyl 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate
• PubChem CID: 130337910
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: methyl 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate
• SMILES: COC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C28H31F3N4O3/c1-34-14-11-20(12-15-34)33-23-7-4-8-25-22(23)17-21(35(25)18-28(29,30)31)6-5-13-32-24-10-9-19(27(36)38-3)16-26(24)37-2/h4,7-10,16-17,20,32-33H,11-15,18H2,1-3H3
• InChIKey: KNZOBHWYWLMZEI-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 67.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate (CID 130337910) is methyl 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate.

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

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

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

The InChIKey is KNZOBHWYWLMZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-34-14-11-20(12-15-34)33-23-7-4-8-25-22(23)17-21(35(25)18-28(29,30)31)6-5-13-32-24-10-9-19(27(36)38-3)16-26(24)37-2/h4,7-10,16-17,20,32-33H,11-15,18H2,1-3H3.

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

methyl 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate has a molecular weight of 528.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoate is sourced from PubChem (CID 130337910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).