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

C14H17NO5S — CID 23313844

IUPAC5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)N(C(=O)CCS)C(C(=O)O)C2
InChIInChI=1S/C14H17NO5S/c1-19-11-6-8-5-10(14(17)18)15(13(16)3-4-21)9(8)7-12(11)20-2/h6-7,10,21H,3-5H2,1-2H3,(H,17,18)
InChIKeyWXKABHYWNUIDRU-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.37
Rot. Bonds5

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

5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 23313844) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID23313844
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1cc2c(cc1OC)N(C(=O)CCS)C(C(=O)O)C2
InChIInChI=1S/C14H17NO5S/c1-19-11-6-8-5-10(14(17)18)15(13(16)3-4-21)9(8)7-12(11)20-2/h6-7,10,21H,3-5H2,1-2H3,(H,17,18)
InChIKeyWXKABHYWNUIDRU-UHFFFAOYSA-N
XLogP1.37
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 23313844) is 5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is COc1cc2c(cc1OC)N(C(=O)CCS)C(C(=O)O)C2.
What is the InChIKey of 5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is WXKABHYWNUIDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-19-11-6-8-5-10(14(17)18)15(13(16)3-4-21)9(8)7-12(11)20-2/h6-7,10,21H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid?
5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 23313844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).