3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid

C22H15Cl2NO4S — CID 18400161

IUPAC3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(OCc3c(Cl)cccc3Cl)ccc2c1S(=O)c1ccccc1
InChIInChI=1S/C22H15Cl2NO4S/c23-17-7-4-8-18(24)16(17)12-29-13-9-10-15-19(11-13)25-20(22(26)27)21(15)30(28)14-5-2-1-3-6-14/h1-11,25H,12H2,(H,26,27)
InChIKeyQMTJUBSNPLDTFK-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.92
Rot. Bonds6

About 3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid

3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid (PubChem CID 18400161) has the molecular formula C22H15Cl2NO4S and a molecular weight of 460.34 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid
PubChem CID18400161
Molecular FormulaC22H15Cl2NO4S
Molecular Weight460.34 g/mol
Exact Mass459.01
IUPAC Name3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(OCc3c(Cl)cccc3Cl)ccc2c1S(=O)c1ccccc1
InChIInChI=1S/C22H15Cl2NO4S/c23-17-7-4-8-18(24)16(17)12-29-13-9-10-15-19(11-13)25-20(22(26)27)21(15)30(28)14-5-2-1-3-6-14/h1-11,25H,12H2,(H,26,27)
InChIKeyQMTJUBSNPLDTFK-UHFFFAOYSA-N
XLogP5.92
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid (CID 18400161) is 3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cc(OCc3c(Cl)cccc3Cl)ccc2c1S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid?
The InChIKey is QMTJUBSNPLDTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO4S/c23-17-7-4-8-18(24)16(17)12-29-13-9-10-15-19(11-13)25-20(22(26)27)21(15)30(28)14-5-2-1-3-6-14/h1-11,25H,12H2,(H,26,27).
What are the key properties of 3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid?
3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid has a molecular weight of 460.34 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 18400161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).