5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one

C18H19NO3S — CID 89037533

IUPAC5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESC=C/C=C\C(=C/C)Sc1ccc2c(c1)C1(OCCCO1)C(=O)N2
InChIInChI=1S/C18H19NO3S/c1-3-5-7-13(4-2)23-14-8-9-16-15(12-14)18(17(20)19-16)21-10-6-11-22-18/h3-5,7-9,12H,1,6,10-11H2,2H3,(H,19,20)/b7-5-,13-4+
InChIKeyPTUODRBJUPUGIB-KYKRJZGISA-N
MW329.42 g/mol
LogP3.97
Rot. Bonds4

About 5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one

5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one (PubChem CID 89037533) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
PubChem CID89037533
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESC=C/C=C\C(=C/C)Sc1ccc2c(c1)C1(OCCCO1)C(=O)N2
InChIInChI=1S/C18H19NO3S/c1-3-5-7-13(4-2)23-14-8-9-16-15(12-14)18(17(20)19-16)21-10-6-11-22-18/h3-5,7-9,12H,1,6,10-11H2,2H3,(H,19,20)/b7-5-,13-4+
InChIKeyPTUODRBJUPUGIB-KYKRJZGISA-N
XLogP3.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The IUPAC name of 5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one (CID 89037533) is 5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for 5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The canonical SMILES for 5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one is C=C/C=C\C(=C/C)Sc1ccc2c(c1)C1(OCCCO1)C(=O)N2.
What is the InChIKey of 5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The InChIKey is PTUODRBJUPUGIB-KYKRJZGISA-N. The full InChI is InChI=1S/C18H19NO3S/c1-3-5-7-13(4-2)23-14-8-9-16-15(12-14)18(17(20)19-16)21-10-6-11-22-18/h3-5,7-9,12H,1,6,10-11H2,2H3,(H,19,20)/b7-5-,13-4+.
What are the key properties of 5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one has a molecular weight of 329.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 89037533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).