2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid

C17H19NO4S — CID 67246078

IUPAC2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)C1CCSCC1
InChIInChI=1S/C17H19NO4S/c1-10-13(9-16(20)21)14-8-12(19)2-3-15(14)18(10)17(22)11-4-6-23-7-5-11/h2-3,8,11,19H,4-7,9H2,1H3,(H,20,21)
InChIKeySYGGYJMNEGYPRJ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.07
Rot. Bonds3

About 2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid

2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid (PubChem CID 67246078) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid
PubChem CID67246078
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)C1CCSCC1
InChIInChI=1S/C17H19NO4S/c1-10-13(9-16(20)21)14-8-12(19)2-3-15(14)18(10)17(22)11-4-6-23-7-5-11/h2-3,8,11,19H,4-7,9H2,1H3,(H,20,21)
InChIKeySYGGYJMNEGYPRJ-UHFFFAOYSA-N
XLogP3.07
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid (CID 67246078) is 2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)C1CCSCC1.
What is the InChIKey of 2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid?
The InChIKey is SYGGYJMNEGYPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10-13(9-16(20)21)14-8-12(19)2-3-15(14)18(10)17(22)11-4-6-23-7-5-11/h2-3,8,11,19H,4-7,9H2,1H3,(H,20,21).
What are the key properties of 2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid?
2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid has a molecular weight of 333.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2-methyl-1-(thiane-4-carbonyl)indol-3-yl]acetic acid is sourced from PubChem (CID 67246078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).