3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid

C18H16ClNO4S — CID 68675467

IUPAC3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
SMILESCc1cccc(S(=O)(=O)n2c(CCC(=O)O)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C18H16ClNO4S/c1-12-3-2-4-16(9-12)25(23,24)20-15(6-8-18(21)22)11-13-10-14(19)5-7-17(13)20/h2-5,7,9-11H,6,8H2,1H3,(H,21,22)
InChIKeyDSTZDUPVDQVGBR-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.86
Rot. Bonds5

About 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid

3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid (PubChem CID 68675467) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
PubChem CID68675467
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
SMILESCc1cccc(S(=O)(=O)n2c(CCC(=O)O)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C18H16ClNO4S/c1-12-3-2-4-16(9-12)25(23,24)20-15(6-8-18(21)22)11-13-10-14(19)5-7-17(13)20/h2-5,7,9-11H,6,8H2,1H3,(H,21,22)
InChIKeyDSTZDUPVDQVGBR-UHFFFAOYSA-N
XLogP3.86
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid (CID 68675467) is 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid is Cc1cccc(S(=O)(=O)n2c(CCC(=O)O)cc3cc(Cl)ccc32)c1.
What is the InChIKey of 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid?
The InChIKey is DSTZDUPVDQVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c1-12-3-2-4-16(9-12)25(23,24)20-15(6-8-18(21)22)11-13-10-14(19)5-7-17(13)20/h2-5,7,9-11H,6,8H2,1H3,(H,21,22).
What are the key properties of 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid?
3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid has a molecular weight of 377.85 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid is sourced from PubChem (CID 68675467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).