3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid

C15H13NO3S — CID 146529052

IUPAC3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C15H13NO3S/c17-15(18)12-5-3-6-13(10-12)20(19)16-9-8-11-4-1-2-7-14(11)16/h1-7,10H,8-9H2,(H,17,18)
InChIKeyQLZWDHOMNHIOCI-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.47
Rot. Bonds3

About 3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid

3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid (PubChem CID 146529052) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid
PubChem CID146529052
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C15H13NO3S/c17-15(18)12-5-3-6-13(10-12)20(19)16-9-8-11-4-1-2-7-14(11)16/h1-7,10H,8-9H2,(H,17,18)
InChIKeyQLZWDHOMNHIOCI-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydroindol-1-ylsulfinyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 139505966
3-(2,3-dihydroindole-1-carbonyl)benzoic acid
CID 43452867
3-carboxybenzenesulfinate;tungsten
CID 58105249
5-chloro-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfinyl)phenyl]-1H-quinazoline-2,4-dione
CID 147678966
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
benzoic acid;sulfurous acid
CID 67918797
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzoic acid;1-methylpiperidin-4-one
CID 155024090
3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 60989495
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
benzoic acid;1,4-dimethylpiperazine
CID 166460840
3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid
CID 63074922

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid?
The IUPAC name of 3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid (CID 146529052) is 3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid.
What is the SMILES notation for 3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid?
The canonical SMILES for 3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid is O=C(O)c1cccc(S(=O)N2CCc3ccccc32)c1.
What is the InChIKey of 3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid?
The InChIKey is QLZWDHOMNHIOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-15(18)12-5-3-6-13(10-12)20(19)16-9-8-11-4-1-2-7-14(11)16/h1-7,10H,8-9H2,(H,17,18).
What are the key properties of 3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid?
3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-ylsulfinyl)benzoic acid is sourced from PubChem (CID 146529052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).