2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid

C17H15NO3S — CID 143596657

IUPAC2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid
SMILESCS(=O)n1cc(-c2cccc(CC(=O)O)c2)c2ccccc21
InChIInChI=1S/C17H15NO3S/c1-22(21)18-11-15(14-7-2-3-8-16(14)18)13-6-4-5-12(9-13)10-17(19)20/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyZHPFGECYIURLTL-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.08
Rot. Bonds4

About 2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid

2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid (PubChem CID 143596657) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid
PubChem CID143596657
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid
SMILESCS(=O)n1cc(-c2cccc(CC(=O)O)c2)c2ccccc21
InChIInChI=1S/C17H15NO3S/c1-22(21)18-11-15(14-7-2-3-8-16(14)18)13-6-4-5-12(9-13)10-17(19)20/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyZHPFGECYIURLTL-UHFFFAOYSA-N
XLogP3.08
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825
2-[3-(2-methylquinolin-4-yl)phenyl]acetic acid
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2-[3-[3-(hydroxymethyl)phenyl]phenyl]acetic acid
CID 1392506
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid
CID 122558233
2-(3-methyl-4-phenylphenyl)acetic acid
CID 18793942
2-[3-(2-amino-5-methyl-3-pyridinyl)phenyl]acetic acid
CID 155500382
2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid
CID 118069587
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
2-(2-oxo-4-phenylquinolin-1-yl)acetic acid
CID 13180338
2-[3-(1-methylindol-3-yl)phenyl]ethanamine
CID 82039841
2-(3,5-diphenylphenyl)acetic acid
CID 20542723

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid (CID 143596657) is 2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid is CS(=O)n1cc(-c2cccc(CC(=O)O)c2)c2ccccc21.
What is the InChIKey of 2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid?
The InChIKey is ZHPFGECYIURLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-22(21)18-11-15(14-7-2-3-8-16(14)18)13-6-4-5-12(9-13)10-17(19)20/h2-9,11H,10H2,1H3,(H,19,20).
What are the key properties of 2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid?
2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylsulfinylindol-3-yl)phenyl]acetic acid is sourced from PubChem (CID 143596657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).