3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid

C21H27NO5S — CID 143424941

IUPAC3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid
SMILESCC/C=C(C)\C=C/CS(=O)(=O)n1cc(CCC(=O)O)c2ccc(OCC)cc21
InChIInChI=1S/C21H27NO5S/c1-4-7-16(3)8-6-13-28(25,26)22-15-17(9-12-21(23)24)19-11-10-18(27-5-2)14-20(19)22/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H,23,24)/b8-6-,16-7-
InChIKeyFTSCTIPZUDUZRC-QTEXKWGPSA-N
MW405.52 g/mol
LogP4.15
Rot. Bonds10

About 3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid

3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 143424941) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid
PubChem CID143424941
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid
SMILESCC/C=C(C)\C=C/CS(=O)(=O)n1cc(CCC(=O)O)c2ccc(OCC)cc21
InChIInChI=1S/C21H27NO5S/c1-4-7-16(3)8-6-13-28(25,26)22-15-17(9-12-21(23)24)19-11-10-18(27-5-2)14-20(19)22/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H,23,24)/b8-6-,16-7-
InChIKeyFTSCTIPZUDUZRC-QTEXKWGPSA-N
XLogP4.15
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid (CID 143424941) is 3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid is CC/C=C(C)\C=C/CS(=O)(=O)n1cc(CCC(=O)O)c2ccc(OCC)cc21.
What is the InChIKey of 3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is FTSCTIPZUDUZRC-QTEXKWGPSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-4-7-16(3)8-6-13-28(25,26)22-15-17(9-12-21(23)24)19-11-10-18(27-5-2)14-20(19)22/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H,23,24)/b8-6-,16-7-.
What are the key properties of 3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid?
3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 405.52 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethoxy-1-[(2Z,4Z)-4-methylhepta-2,4-dienyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 143424941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).