3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid

C19H17NO3S — CID 87917908

IUPAC3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid
SMILESCC(=O)SCCc1c(C(=O)O)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C19H17NO3S/c1-13(21)24-12-11-16-15-9-5-6-10-17(15)20(18(16)19(22)23)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyCMMXAUPRNVNFQY-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.15
Rot. Bonds5

About 3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid

3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid (PubChem CID 87917908) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid
PubChem CID87917908
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid
SMILESCC(=O)SCCc1c(C(=O)O)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C19H17NO3S/c1-13(21)24-12-11-16-15-9-5-6-10-17(15)20(18(16)19(22)23)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyCMMXAUPRNVNFQY-UHFFFAOYSA-N
XLogP4.15
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-phenylindole-2-carboxylic acid
CID 102533933
S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate
CID 141076192
2-(2-methyl-1-phenylindol-3-yl)ethanamine
CID 744625
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217
ethyl 2-(2-methyl-1-phenylindol-3-yl)acetate
CID 10541758
1-bromo-3-ethylindole-2-carboxylic acid
CID 175183160
1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane
CID 161400733
1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid
CID 58763431
3-ethyl-4-hydroxy-1-phenylquinolin-2-one
CID 54677985
3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450
1-phenyl-2-prop-1-en-2-yl-3-trimethylsilylquinolin-4-one
CID 101476717
S-[2-(1,2-benzoxazol-3-yl)ethyl] ethanethioate
CID 166506534

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid?
The IUPAC name of 3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid (CID 87917908) is 3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid.
What is the SMILES notation for 3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid?
The canonical SMILES for 3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid is CC(=O)SCCc1c(C(=O)O)n(-c2ccccc2)c2ccccc12.
What is the InChIKey of 3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid?
The InChIKey is CMMXAUPRNVNFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-13(21)24-12-11-16-15-9-5-6-10-17(15)20(18(16)19(22)23)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid?
3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid is sourced from PubChem (CID 87917908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).