2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde

C17H15NO2S — CID 122205354

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde
SMILESCOc1ccc(CSc2[nH]c3ccccc3c2C=O)cc1
InChIInChI=1S/C17H15NO2S/c1-20-13-8-6-12(7-9-13)11-21-17-15(10-19)14-4-2-3-5-16(14)18-17/h2-10,18H,11H2,1H3
InChIKeyOEJSYHLDQVDQNQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.28
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde

2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde (PubChem CID 122205354) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde
PubChem CID122205354
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde
SMILESCOc1ccc(CSc2[nH]c3ccccc3c2C=O)cc1
InChIInChI=1S/C17H15NO2S/c1-20-13-8-6-12(7-9-13)11-21-17-15(10-19)14-4-2-3-5-16(14)18-17/h2-10,18H,11H2,1H3
InChIKeyOEJSYHLDQVDQNQ-UHFFFAOYSA-N
XLogP4.28
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.28
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

ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate
CID 14885000
2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde
CID 15399137
methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937719
6-methoxy-1H-indole-2,3-dicarbaldehyde
CID 89262984
2-(3-methoxypropyl)-1H-indole-3-carbaldehyde
CID 87256999
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54768946
1-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]benzene
CID 132500103
ethane;1-methoxy-4-[(2-methylphenyl)sulfanylmethyl]benzene
CID 91259984
2-(4-methoxyphenyl)sulfanyl-3-propan-2-yl-1H-indole
CID 11779398
2-(4-methoxyphenyl)-1-benzofuran-3-carbaldehyde
CID 12550686
ethane;methyl 3-formyl-1H-indole-2-carboxylate
CID 143494583
4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 54684670

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde (CID 122205354) is 2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde is COc1ccc(CSc2[nH]c3ccccc3c2C=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde?
The InChIKey is OEJSYHLDQVDQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-20-13-8-6-12(7-9-13)11-21-17-15(10-19)14-4-2-3-5-16(14)18-17/h2-10,18H,11H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde?
2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde has a molecular weight of 297.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 122205354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).