3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid

C24H25N2O4S+ — CID 102139310

IUPAC3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCOc1ccc2[nH]cc(C=Cc3ccc4cc(C)ccc4[n+]3CCCS(=O)(=O)O)c2c1
InChIInChI=1S/C24H24N2O4S/c1-17-4-11-24-18(14-17)5-7-20(26(24)12-3-13-31(27,28)29)8-6-19-16-25-23-10-9-21(30-2)15-22(19)23/h4-11,14-16H,3,12-13H2,1-2H3,(H,27,28,29)/p+1
InChIKeyLIZWDTVACIBEMW-UHFFFAOYSA-O
MW437.54 g/mol
LogP4.37
Rot. Bonds7

About 3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 102139310) has the molecular formula C24H25N2O4S+ and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID102139310
Molecular FormulaC24H25N2O4S+
Molecular Weight437.54 g/mol
Exact Mass437.15
IUPAC Name3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCOc1ccc2[nH]cc(C=Cc3ccc4cc(C)ccc4[n+]3CCCS(=O)(=O)O)c2c1
InChIInChI=1S/C24H24N2O4S/c1-17-4-11-24-18(14-17)5-7-20(26(24)12-3-13-31(27,28)29)8-6-19-16-25-23-10-9-21(30-2)15-22(19)23/h4-11,14-16H,3,12-13H2,1-2H3,(H,27,28,29)/p+1
InChIKeyLIZWDTVACIBEMW-UHFFFAOYSA-O
XLogP4.37
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
CID 123134324
4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid
CID 23642932
N-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 136717924
1-chloro-4-(5-methoxy-1H-indol-3-yl)but-3-en-2-one
CID 77040377
3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 6912465
3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
CID 177476736
1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone
CID 23757843
2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid
CID 175579683
6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-methylquinazolin-4-one
CID 135613379
3-[(2Z)-2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
CID 21119126
7-methoxy-19-methyl-13-[(1-methylpyridin-1-ium-4-yl)methyl]-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene
CID 170368885
2-(5-methoxy-1H-indol-3-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 78872752

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid (CID 102139310) is 3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid is COc1ccc2[nH]cc(C=Cc3ccc4cc(C)ccc4[n+]3CCCS(=O)(=O)O)c2c1.
What is the InChIKey of 3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is LIZWDTVACIBEMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N2O4S/c1-17-4-11-24-18(14-17)5-7-20(26(24)12-3-13-31(27,28)29)8-6-19-16-25-23-10-9-21(30-2)15-22(19)23/h4-11,14-16H,3,12-13H2,1-2H3,(H,27,28,29)/p+1.
What are the key properties of 3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 437.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 102139310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).