3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid

C22H28N2O5S — CID 89099784

IUPAC3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid
SMILESCCC1C(CC(N)=O)c2cc(OCCCS(=O)(=O)O)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H28N2O5S/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13,19-20H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H,26,27,28)
InChIKeyURDIEIMQDOVSCC-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.10
Rot. Bonds10

About 3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid

3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid (PubChem CID 89099784) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid
PubChem CID89099784
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid
SMILESCCC1C(CC(N)=O)c2cc(OCCCS(=O)(=O)O)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H28N2O5S/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13,19-20H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H,26,27,28)
InChIKeyURDIEIMQDOVSCC-UHFFFAOYSA-N
XLogP3.10
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid?
The IUPAC name of 3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid (CID 89099784) is 3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid is CCC1C(CC(N)=O)c2cc(OCCCS(=O)(=O)O)ccc2N1Cc1ccccc1.
What is the InChIKey of 3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid?
The InChIKey is URDIEIMQDOVSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13,19-20H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H,26,27,28).
What are the key properties of 3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid?
3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid has a molecular weight of 432.54 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-2,3-dihydroindol-5-yl]oxy]propane-1-sulfonic acid is sourced from PubChem (CID 89099784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).