4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid

C23H20N2O6S — CID 10343840

IUPAC4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid
SMILESCOc1ccc2c(c1)cc(C(C)(O)c1ccncc1C(=O)O)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20N2O6S/c1-23(28,19-10-11-24-14-18(19)22(26)27)21-13-15-12-16(31-2)8-9-20(15)25(21)32(29,30)17-6-4-3-5-7-17/h3-14,28H,1-2H3,(H,26,27)
InChIKeyAILVULOTFQUVEJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.24
Rot. Bonds6

About 4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid

4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid (PubChem CID 10343840) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid
PubChem CID10343840
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid
SMILESCOc1ccc2c(c1)cc(C(C)(O)c1ccncc1C(=O)O)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20N2O6S/c1-23(28,19-10-11-24-14-18(19)22(26)27)21-13-15-12-16(31-2)8-9-20(15)25(21)32(29,30)17-6-4-3-5-7-17/h3-14,28H,1-2H3,(H,26,27)
InChIKeyAILVULOTFQUVEJ-UHFFFAOYSA-N
XLogP3.24
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid (CID 10343840) is 4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid is COc1ccc2c(c1)cc(C(C)(O)c1ccncc1C(=O)O)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid?
The InChIKey is AILVULOTFQUVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-23(28,19-10-11-24-14-18(19)22(26)27)21-13-15-12-16(31-2)8-9-20(15)25(21)32(29,30)17-6-4-3-5-7-17/h3-14,28H,1-2H3,(H,26,27).
What are the key properties of 4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid?
4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-1-hydroxyethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 10343840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).