2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde

C28H23F4NO5 — CID 58818347

IUPAC2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(-c2c(C)n(-c3cc(F)cc(O[C@H](C)C(C)=O)c3)c3cc(OC(F)(F)F)ccc23)c1
InChIInChI=1S/C28H23F4NO5/c1-15-27(25-12-21(36-4)6-5-18(25)14-34)24-8-7-22(38-28(30,31)32)13-26(24)33(15)20-9-19(29)10-23(11-20)37-17(3)16(2)35/h5-14,17H,1-4H3/t17-/m1/s1
InChIKeyYLVYZUWMWLOZKH-QGZVFWFLSA-N
MW529.49 g/mol
LogP6.82
Rot. Bonds8

About 2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde

2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde (PubChem CID 58818347) has the molecular formula C28H23F4NO5 and a molecular weight of 529.49 g/mol. Its IUPAC name is 2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde
PubChem CID58818347
Molecular FormulaC28H23F4NO5
Molecular Weight529.49 g/mol
Exact Mass529.15
IUPAC Name2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(-c2c(C)n(-c3cc(F)cc(O[C@H](C)C(C)=O)c3)c3cc(OC(F)(F)F)ccc23)c1
InChIInChI=1S/C28H23F4NO5/c1-15-27(25-12-21(36-4)6-5-18(25)14-34)24-8-7-22(38-28(30,31)32)13-26(24)33(15)20-9-19(29)10-23(11-20)37-17(3)16(2)35/h5-14,17H,1-4H3/t17-/m1/s1
InChIKeyYLVYZUWMWLOZKH-QGZVFWFLSA-N
XLogP6.82
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde?
The IUPAC name of 2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde (CID 58818347) is 2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde.
What is the SMILES notation for 2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde?
The canonical SMILES for 2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde is COc1ccc(C=O)c(-c2c(C)n(-c3cc(F)cc(O[C@H](C)C(C)=O)c3)c3cc(OC(F)(F)F)ccc23)c1.
What is the InChIKey of 2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde?
The InChIKey is YLVYZUWMWLOZKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H23F4NO5/c1-15-27(25-12-21(36-4)6-5-18(25)14-34)24-8-7-22(38-28(30,31)32)13-26(24)33(15)20-9-19(29)10-23(11-20)37-17(3)16(2)35/h5-14,17H,1-4H3/t17-/m1/s1.
What are the key properties of 2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde?
2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde has a molecular weight of 529.49 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-fluoro-5-[(2R)-3-oxobutan-2-yl]oxyphenyl]-2-methyl-6-(trifluoromethoxy)indol-3-yl]-4-methoxybenzaldehyde is sourced from PubChem (CID 58818347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).