1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid

C16H19NO6S — CID 23313834

IUPAC1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)N(C(=O)CCSC(C)=O)C(C(=O)O)C2
InChIInChI=1S/C16H19NO6S/c1-9(18)24-5-4-15(19)17-11-8-14(23-3)13(22-2)7-10(11)6-12(17)16(20)21/h7-8,12H,4-6H2,1-3H3,(H,20,21)
InChIKeyBFCKVBUHPIRBPH-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.72
Rot. Bonds6

About 1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid

1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid (PubChem CID 23313834) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
PubChem CID23313834
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)N(C(=O)CCSC(C)=O)C(C(=O)O)C2
InChIInChI=1S/C16H19NO6S/c1-9(18)24-5-4-15(19)17-11-8-14(23-3)13(22-2)7-10(11)6-12(17)16(20)21/h7-8,12H,4-6H2,1-3H3,(H,20,21)
InChIKeyBFCKVBUHPIRBPH-UHFFFAOYSA-N
XLogP1.72
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336748
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
CID 21149852
1-(3,4-dimethoxybenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 118856568
6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 154209105
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
(2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid
CID 54394061
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
1-[2-(2-methoxyethoxy)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 43359821
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 88746758

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid (CID 23313834) is 1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid is COc1cc2c(cc1OC)N(C(=O)CCSC(C)=O)C(C(=O)O)C2.
What is the InChIKey of 1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is BFCKVBUHPIRBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-9(18)24-5-4-15(19)17-11-8-14(23-3)13(22-2)7-10(11)6-12(17)16(20)21/h7-8,12H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid?
1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 23313834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).