5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid

C20H20N2O7S — CID 66725913

IUPAC5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C(=O)O)cc3c2)nc1
InChIInChI=1S/C20H20N2O7S/c1-30(25,26)15-2-3-18(21-11-15)29-14-8-12-9-16(20(23)24)22-19(12)17(10-14)28-13-4-6-27-7-5-13/h2-3,8-11,13,22H,4-7H2,1H3,(H,23,24)
InChIKeyHGJMYXAAKBCWDM-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.01
Rot. Bonds6

About 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid

5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid (PubChem CID 66725913) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid
PubChem CID66725913
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C(=O)O)cc3c2)nc1
InChIInChI=1S/C20H20N2O7S/c1-30(25,26)15-2-3-18(21-11-15)29-14-8-12-9-16(20(23)24)22-19(12)17(10-14)28-13-4-6-27-7-5-13/h2-3,8-11,13,22H,4-7H2,1H3,(H,23,24)
InChIKeyHGJMYXAAKBCWDM-UHFFFAOYSA-N
XLogP3.01
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid (CID 66725913) is 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid is CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C(=O)O)cc3c2)nc1.
What is the InChIKey of 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid?
The InChIKey is HGJMYXAAKBCWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-30(25,26)15-2-3-18(21-11-15)29-14-8-12-9-16(20(23)24)22-19(12)17(10-14)28-13-4-6-27-7-5-13/h2-3,8-11,13,22H,4-7H2,1H3,(H,23,24).
What are the key properties of 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid?
5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methylsulfonyl-2-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 66725913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).