1-(2-phenylsulfanylethyl)indole-3-carbaldehyde

C17H15NOS — CID 79227626

IUPAC1-(2-phenylsulfanylethyl)indole-3-carbaldehyde
SMILESO=Cc1cn(CCSc2ccccc2)c2ccccc12
InChIInChI=1S/C17H15NOS/c19-13-14-12-18(17-9-5-4-8-16(14)17)10-11-20-15-6-2-1-3-7-15/h1-9,12-13H,10-11H2
InChIKeyCQYWOCAEYGEVDK-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.25
Rot. Bonds5

About 1-(2-phenylsulfanylethyl)indole-3-carbaldehyde

1-(2-phenylsulfanylethyl)indole-3-carbaldehyde (PubChem CID 79227626) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-phenylsulfanylethyl)indole-3-carbaldehyde
PubChem CID79227626
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name1-(2-phenylsulfanylethyl)indole-3-carbaldehyde
SMILESO=Cc1cn(CCSc2ccccc2)c2ccccc12
InChIInChI=1S/C17H15NOS/c19-13-14-12-18(17-9-5-4-8-16(14)17)10-11-20-15-6-2-1-3-7-15/h1-9,12-13H,10-11H2
InChIKeyCQYWOCAEYGEVDK-UHFFFAOYSA-N
XLogP4.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)indole-3-carbaldehyde
CID 2194468
1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
CID 79355612
2-(3-formylindol-1-yl)acetate
CID 3544186
trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid
CID 71567448
1-[(4-methylpiperazin-1-yl)methyl]indole-3-carbaldehyde
CID 82164234
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
4-nitro-1-(2-phenylsulfanylethyl)indole
CID 116623422
1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde
CID 82164226
2-aminoacetic acid;1-methylindole-3-carbaldehyde
CID 23295599
1-(2-morpholin-3-ylethyl)indole-3-carbaldehyde
CID 175600231
1-benzhydrylindole-3-carbaldehyde
CID 18973484
(5Z)-5-[[1-[2-(4-chlorophenyl)sulfanylethyl]indol-3-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137107855

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylethyl)indole-3-carbaldehyde?
The IUPAC name of 1-(2-phenylsulfanylethyl)indole-3-carbaldehyde (CID 79227626) is 1-(2-phenylsulfanylethyl)indole-3-carbaldehyde.
What is the SMILES notation for 1-(2-phenylsulfanylethyl)indole-3-carbaldehyde?
The canonical SMILES for 1-(2-phenylsulfanylethyl)indole-3-carbaldehyde is O=Cc1cn(CCSc2ccccc2)c2ccccc12.
What is the InChIKey of 1-(2-phenylsulfanylethyl)indole-3-carbaldehyde?
The InChIKey is CQYWOCAEYGEVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c19-13-14-12-18(17-9-5-4-8-16(14)17)10-11-20-15-6-2-1-3-7-15/h1-9,12-13H,10-11H2.
What are the key properties of 1-(2-phenylsulfanylethyl)indole-3-carbaldehyde?
1-(2-phenylsulfanylethyl)indole-3-carbaldehyde has a molecular weight of 281.38 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethyl)indole-3-carbaldehyde is sourced from PubChem (CID 79227626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).