methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate

C31H27F3N2O6S — CID 25185634

About methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate

methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate (PubChem CID 25185634) has the molecular formula C31H27F3N2O6S and a molecular weight of 612.63 g/mol. Its IUPAC name is methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate
• PubChem CID: 25185634
• Molecular Formula: C31H27F3N2O6S
• Molecular Weight: 612.63 g/mol
• Exact Mass: 612.15
• IUPAC Name: methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)c1ccc(C#Cc2ccc(OC(F)(F)F)c(C(=O)NC(C)(CO)Cc3c[nH]c4ccccc34)c2)s1
• InChI: InChI=1S/C31H27F3N2O6S/c1-30(18-37,16-20-17-35-24-6-4-3-5-22(20)24)36-29(40)23-15-19(8-12-26(23)42-31(32,33)34)7-9-21-10-13-27(43-21)25(38)11-14-28(39)41-2/h3-6,8,10,12-13,15,17,35,37H,11,14,16,18H2,1-2H3,(H,36,40)
• InChIKey: HWVXSZKEQLABKZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
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 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate?

The IUPAC name of methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate (CID 25185634) is methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate?

The canonical SMILES for methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(C#Cc2ccc(OC(F)(F)F)c(C(=O)NC(C)(CO)Cc3c[nH]c4ccccc34)c2)s1.

What is the InChIKey of methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate?

The InChIKey is HWVXSZKEQLABKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O6S/c1-30(18-37,16-20-17-35-24-6-4-3-5-22(20)24)36-29(40)23-15-19(8-12-26(23)42-31(32,33)34)7-9-21-10-13-27(43-21)25(38)11-14-28(39)41-2/h3-6,8,10,12-13,15,17,35,37H,11,14,16,18H2,1-2H3,(H,36,40).

What are the key properties of methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate?

methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate has a molecular weight of 612.63 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 25185634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).