5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde

C14H11NO2S — CID 169335127

IUPAC5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde
SMILESCSc1c[nH]c2ccc(-c3ccc(C=O)o3)cc12
InChIInChI=1S/C14H11NO2S/c1-18-14-7-15-12-4-2-9(6-11(12)14)13-5-3-10(8-16)17-13/h2-8,15H,1H3
InChIKeyACJXIQICLBYUHN-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.96
Rot. Bonds3

About 5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde

5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde (PubChem CID 169335127) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde
PubChem CID169335127
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde
SMILESCSc1c[nH]c2ccc(-c3ccc(C=O)o3)cc12
InChIInChI=1S/C14H11NO2S/c1-18-14-7-15-12-4-2-9(6-11(12)14)13-5-3-10(8-16)17-13/h2-8,15H,1H3
InChIKeyACJXIQICLBYUHN-UHFFFAOYSA-N
XLogP3.96
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylsulfanylphenyl)furan-2-carbaldehyde
CID 4674822
5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde
CID 169332998
5-(3-iodo-4-methylphenyl)furan-2-carbaldehyde
CID 130498195
5-(1H-indol-3-yl)furan-2-carbaldehyde
CID 21084536
5-(2,3-dimethylindazol-5-yl)furan-2-carbaldehyde
CID 169335056
5-(4-formylphenyl)furan-2-carbaldehyde
CID 7183276
5-(4-tert-butylphenyl)furan-2-carbaldehyde
CID 22566716
5-[3-fluoro-4-(2-methylpropoxy)phenyl]furan-2-carbaldehyde
CID 169334432
5-[3-(3-fluoro-4-methylphenyl)phenyl]furan-2-carbaldehyde
CID 169332976
5-(6,7,8,9-tetrahydrodibenzofuran-2-yl)furan-2-carbaldehyde
CID 169332932
5-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)furan-2-carbaldehyde
CID 675050
5-(3-bromo-4-ethylphenyl)furan-2-carbaldehyde
CID 169333111

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde (CID 169335127) is 5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde is CSc1c[nH]c2ccc(-c3ccc(C=O)o3)cc12.
What is the InChIKey of 5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde?
The InChIKey is ACJXIQICLBYUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-18-14-7-15-12-4-2-9(6-11(12)14)13-5-3-10(8-16)17-13/h2-8,15H,1H3.
What are the key properties of 5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde?
5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde has a molecular weight of 257.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde is sourced from PubChem (CID 169335127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).