4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde

C26H22F3NO3 — CID 166780302

IUPAC4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde
SMILESCOCC(C)(C)c1c(-c2ccc(C=O)cc2F)c2c(O)cccc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C26H22F3NO3/c1-26(2,14-33-3)25-23(17-9-7-15(13-31)11-19(17)28)24-21(5-4-6-22(24)32)30(25)16-8-10-18(27)20(29)12-16/h4-13,32H,14H2,1-3H3
InChIKeyVEJXNCDEYVAJBR-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.16
Rot. Bonds6

About 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde

4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde (PubChem CID 166780302) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde
PubChem CID166780302
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde
SMILESCOCC(C)(C)c1c(-c2ccc(C=O)cc2F)c2c(O)cccc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C26H22F3NO3/c1-26(2,14-33-3)25-23(17-9-7-15(13-31)11-19(17)28)24-21(5-4-6-22(24)32)30(25)16-8-10-18(27)20(29)12-16/h4-13,32H,14H2,1-3H3
InChIKeyVEJXNCDEYVAJBR-UHFFFAOYSA-N
XLogP6.16
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
4-(2,6-dimethoxyphenyl)-3-fluorobenzaldehyde
CID 116810904
4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid
CID 166779010
4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid
CID 166780232
3-fluoro-4-(2,3,4,5,6-pentamethylphenyl)benzaldehyde
CID 81447461
3-fluoro-4-(2-fluoro-3-methoxyphenyl)benzaldehyde
CID 82811705
trans-(1S,3R)-3-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclopentane-1-carboxylic acid
CID 168754619
3-fluoro-4-(2,3,4-trifluorophenyl)benzaldehyde
CID 81448027
4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid
CID 166779015
4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
CID 156878493
2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 168860870

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde (CID 166780302) is 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde is COCC(C)(C)c1c(-c2ccc(C=O)cc2F)c2c(O)cccc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde?
The InChIKey is VEJXNCDEYVAJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3/c1-26(2,14-33-3)25-23(17-9-7-15(13-31)11-19(17)28)24-21(5-4-6-22(24)32)30(25)16-8-10-18(27)20(29)12-16/h4-13,32H,14H2,1-3H3.
What are the key properties of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde?
4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde has a molecular weight of 453.46 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde is sourced from PubChem (CID 166780302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).