3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid

C23H23N3O6S — CID 87792409

IUPAC3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid
SMILESO=C1Nc2ccc(S(=O)(=O)O)cc2C1=Cc1cc2cc(OCCN3CCOCC3)ccc2[nH]1
InChIInChI=1S/C23H23N3O6S/c27-23-20(19-14-18(33(28,29)30)2-4-22(19)25-23)13-16-11-15-12-17(1-3-21(15)24-16)32-10-7-26-5-8-31-9-6-26/h1-4,11-14,24H,5-10H2,(H,25,27)(H,28,29,30)
InChIKeyWSSGLWCWYVELIQ-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.62
Rot. Bonds6

About 3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid

3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid (PubChem CID 87792409) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid.

Molecular Properties

Compound Name3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid
PubChem CID87792409
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid
SMILESO=C1Nc2ccc(S(=O)(=O)O)cc2C1=Cc1cc2cc(OCCN3CCOCC3)ccc2[nH]1
InChIInChI=1S/C23H23N3O6S/c27-23-20(19-14-18(33(28,29)30)2-4-22(19)25-23)13-16-11-15-12-17(1-3-21(15)24-16)32-10-7-26-5-8-31-9-6-26/h1-4,11-14,24H,5-10H2,(H,25,27)(H,28,29,30)
InChIKeyWSSGLWCWYVELIQ-UHFFFAOYSA-N
XLogP2.62
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid?
The IUPAC name of 3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid (CID 87792409) is 3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid.
What is the SMILES notation for 3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid?
The canonical SMILES for 3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid is O=C1Nc2ccc(S(=O)(=O)O)cc2C1=Cc1cc2cc(OCCN3CCOCC3)ccc2[nH]1.
What is the InChIKey of 3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid?
The InChIKey is WSSGLWCWYVELIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c27-23-20(19-14-18(33(28,29)30)2-4-22(19)25-23)13-16-11-15-12-17(1-3-21(15)24-16)32-10-7-26-5-8-31-9-6-26/h1-4,11-14,24H,5-10H2,(H,25,27)(H,28,29,30).
What are the key properties of 3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid?
3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid has a molecular weight of 469.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid is sourced from PubChem (CID 87792409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).