3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid

C22H28N2O3S — CID 72596283

IUPAC3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
SMILESCCCCn1ccc2cc(C=CC3=CCN(CCCS(=O)(=O)O)C=C3)ccc21
InChIInChI=1S/C22H28N2O3S/c1-2-3-13-24-16-11-21-18-20(7-8-22(21)24)6-5-19-9-14-23(15-10-19)12-4-17-28(25,26)27/h5-11,14,16,18H,2-4,12-13,15,17H2,1H3,(H,25,26,27)
InChIKeyAQVMWRRWXLLZGM-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.49
Rot. Bonds9

About 3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid

3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid (PubChem CID 72596283) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
PubChem CID72596283
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
SMILESCCCCn1ccc2cc(C=CC3=CCN(CCCS(=O)(=O)O)C=C3)ccc21
InChIInChI=1S/C22H28N2O3S/c1-2-3-13-24-16-11-21-18-20(7-8-22(21)24)6-5-19-9-14-23(15-10-19)12-4-17-28(25,26)27/h5-11,14,16,18H,2-4,12-13,15,17H2,1H3,(H,25,26,27)
InChIKeyAQVMWRRWXLLZGM-UHFFFAOYSA-N
XLogP4.49
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid (CID 72596283) is 3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid is CCCCn1ccc2cc(C=CC3=CCN(CCCS(=O)(=O)O)C=C3)ccc21.
What is the InChIKey of 3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?
The InChIKey is AQVMWRRWXLLZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-2-3-13-24-16-11-21-18-20(7-8-22(21)24)6-5-19-9-14-23(15-10-19)12-4-17-28(25,26)27/h5-11,14,16,18H,2-4,12-13,15,17H2,1H3,(H,25,26,27).
What are the key properties of 3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid?
3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid has a molecular weight of 400.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-butylindol-5-yl)ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72596283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).