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

C29H27F3N2O6S — CID 71026791

IUPACmethyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(C)(CO)Cc3c[nH]c4ccccc34)c2)s1
InChIInChI=1S/C29H27F3N2O6S/c1-28(16-35,14-18-15-33-21-6-4-3-5-19(18)21)34-27(38)20-13-17(7-9-23(20)40-29(30,31)32)24-10-11-25(41-24)22(36)8-12-26(37)39-2/h3-7,9-11,13,15,33,35H,8,12,14,16H2,1-2H3,(H,34,38)
InChIKeyHBSXPMOYZFWGDP-UHFFFAOYSA-N
MW588.60 g/mol
LogP5.65
Rot. Bonds11

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

methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate (PubChem CID 71026791) has the molecular formula C29H27F3N2O6S and a molecular weight of 588.60 g/mol. Its IUPAC name is methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate
PubChem CID71026791
Molecular FormulaC29H27F3N2O6S
Molecular Weight588.60 g/mol
Exact Mass588.15
IUPAC Namemethyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(C)(CO)Cc3c[nH]c4ccccc34)c2)s1
InChIInChI=1S/C29H27F3N2O6S/c1-28(16-35,14-18-15-33-21-6-4-3-5-19(18)21)34-27(38)20-13-17(7-9-23(20)40-29(30,31)32)24-10-11-25(41-24)22(36)8-12-26(37)39-2/h3-7,9-11,13,15,33,35H,8,12,14,16H2,1-2H3,(H,34,38)
InChIKeyHBSXPMOYZFWGDP-UHFFFAOYSA-N
XLogP5.65
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate (CID 71026791) is methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(-c2ccc(OC(F)(F)F)c(C(=O)NC(C)(CO)Cc3c[nH]c4ccccc34)c2)s1.
What is the InChIKey of methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate?
The InChIKey is HBSXPMOYZFWGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O6S/c1-28(16-35,14-18-15-33-21-6-4-3-5-19(18)21)34-27(38)20-13-17(7-9-23(20)40-29(30,31)32)24-10-11-25(41-24)22(36)8-12-26(37)39-2/h3-7,9-11,13,15,33,35H,8,12,14,16H2,1-2H3,(H,34,38).
What are the key properties of methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate?
methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate has a molecular weight of 588.60 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]thiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 71026791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).