3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid

C11H13NO4S — CID 135392633

IUPAC3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc2c(c1)CCN2
InChIInChI=1S/C11H13NO4S/c13-11(14)4-6-17(15,16)9-1-2-10-8(7-9)3-5-12-10/h1-2,7,12H,3-6H2,(H,13,14)
InChIKeyIEIJPUCEORFAFZ-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.90
Rot. Bonds4

About 3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid

3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid (PubChem CID 135392633) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid
PubChem CID135392633
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc2c(c1)CCN2
InChIInChI=1S/C11H13NO4S/c13-11(14)4-6-17(15,16)9-1-2-10-8(7-9)3-5-12-10/h1-2,7,12H,3-6H2,(H,13,14)
InChIKeyIEIJPUCEORFAFZ-UHFFFAOYSA-N
XLogP0.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propan-1-ol
CID 138112782
5-ethylsulfonyl-2,3-dihydro-1H-indole
CID 134176519
5-(3-chloropropylsulfonyl)-2,3-dihydro-1H-indole
CID 68564334
6-propylsulfonyl-1,2,3,4-tetrahydroquinoline
CID 82044394
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]propanoic acid
CID 3239436
3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 87538645
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
N-(3-methylbut-2-enyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 106191065
3-[[2-(2,3-dihydro-1H-indol-5-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 82102384
4-[1-(2,3-dihydro-1H-indol-5-ylsulfonyl)-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 68677412

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid (CID 135392633) is 3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)c1ccc2c(c1)CCN2.
What is the InChIKey of 3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid?
The InChIKey is IEIJPUCEORFAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(14)4-6-17(15,16)9-1-2-10-8(7-9)3-5-12-10/h1-2,7,12H,3-6H2,(H,13,14).
What are the key properties of 3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid?
3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-indol-5-ylsulfonyl)propanoic acid is sourced from PubChem (CID 135392633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).