5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde

C18H17NO2S — CID 126733446

IUPAC5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde
SMILESCc1ccc(S(=O)n2ccc3c(C=O)c(C)cc(C)c32)cc1
InChIInChI=1S/C18H17NO2S/c1-12-4-6-15(7-5-12)22(21)19-9-8-16-17(11-20)13(2)10-14(3)18(16)19/h4-11H,1-3H3
InChIKeyHHFOEKUEQVKCAT-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.95
Rot. Bonds3

About 5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde

5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde (PubChem CID 126733446) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde.

Molecular Properties

Compound Name5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde
PubChem CID126733446
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde
SMILESCc1ccc(S(=O)n2ccc3c(C=O)c(C)cc(C)c32)cc1
InChIInChI=1S/C18H17NO2S/c1-12-4-6-15(7-5-12)22(21)19-9-8-16-17(11-20)13(2)10-14(3)18(16)19/h4-11H,1-3H3
InChIKeyHHFOEKUEQVKCAT-UHFFFAOYSA-N
XLogP3.95
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde?
The IUPAC name of 5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde (CID 126733446) is 5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde.
What is the SMILES notation for 5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde?
The canonical SMILES for 5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde is Cc1ccc(S(=O)n2ccc3c(C=O)c(C)cc(C)c32)cc1.
What is the InChIKey of 5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde?
The InChIKey is HHFOEKUEQVKCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-12-4-6-15(7-5-12)22(21)19-9-8-16-17(11-20)13(2)10-14(3)18(16)19/h4-11H,1-3H3.
What are the key properties of 5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde?
5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde has a molecular weight of 311.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-(4-methylphenyl)sulfinylindole-4-carbaldehyde is sourced from PubChem (CID 126733446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).