4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde

C28H22FNO2S — CID 4310857

IUPAC4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde
SMILESCOc1ccc(-n2c(-c3ccccc3)cc3c2CCC(C=O)=C3Sc2ccc(F)cc2)cc1
InChIInChI=1S/C28H22FNO2S/c1-32-23-12-10-22(11-13-23)30-26-16-7-20(18-31)28(33-24-14-8-21(29)9-15-24)25(26)17-27(30)19-5-3-2-4-6-19/h2-6,8-15,17-18H,7,16H2,1H3
InChIKeyUKWPIVXUFACVJG-UHFFFAOYSA-N
MW455.55 g/mol
LogP6.94
Rot. Bonds6

About 4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde

4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde (PubChem CID 4310857) has the molecular formula C28H22FNO2S and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde
PubChem CID4310857
Molecular FormulaC28H22FNO2S
Molecular Weight455.55 g/mol
Exact Mass455.14
IUPAC Name4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde
SMILESCOc1ccc(-n2c(-c3ccccc3)cc3c2CCC(C=O)=C3Sc2ccc(F)cc2)cc1
InChIInChI=1S/C28H22FNO2S/c1-32-23-12-10-22(11-13-23)30-26-16-7-20(18-31)28(33-24-14-8-21(29)9-15-24)25(26)17-27(30)19-5-3-2-4-6-19/h2-6,8-15,17-18H,7,16H2,1H3
InChIKeyUKWPIVXUFACVJG-UHFFFAOYSA-N
XLogP6.94
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde (CID 4310857) is 4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde is COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(C=O)=C3Sc2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde?
The InChIKey is UKWPIVXUFACVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FNO2S/c1-32-23-12-10-22(11-13-23)30-26-16-7-20(18-31)28(33-24-14-8-21(29)9-15-24)25(26)17-27(30)19-5-3-2-4-6-19/h2-6,8-15,17-18H,7,16H2,1H3.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde?
4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde has a molecular weight of 455.55 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydroindole-5-carbaldehyde is sourced from PubChem (CID 4310857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).