1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one

C21H25NO — CID 89076091

IUPAC1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one
SMILESC=C/C=C\c1c(C)c2cc(C)c(C(=O)CCC=C)cc2n1CC
InChIInChI=1S/C21H25NO/c1-6-9-11-19-16(5)18-13-15(4)17(21(23)12-10-7-2)14-20(18)22(19)8-3/h6-7,9,11,13-14H,1-2,8,10,12H2,3-5H3/b11-9-
InChIKeyZEAIPEYWARHGTE-LUAWRHEFSA-N
MW307.44 g/mol
LogP5.63
Rot. Bonds7

About 1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one

1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one (PubChem CID 89076091) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one
PubChem CID89076091
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one
SMILESC=C/C=C\c1c(C)c2cc(C)c(C(=O)CCC=C)cc2n1CC
InChIInChI=1S/C21H25NO/c1-6-9-11-19-16(5)18-13-15(4)17(21(23)12-10-7-2)14-20(18)22(19)8-3/h6-7,9,11,13-14H,1-2,8,10,12H2,3-5H3/b11-9-
InChIKeyZEAIPEYWARHGTE-LUAWRHEFSA-N
XLogP5.63
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one?
The IUPAC name of 1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one (CID 89076091) is 1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one?
The canonical SMILES for 1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one is C=C/C=C\c1c(C)c2cc(C)c(C(=O)CCC=C)cc2n1CC.
What is the InChIKey of 1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one?
The InChIKey is ZEAIPEYWARHGTE-LUAWRHEFSA-N. The full InChI is InChI=1S/C21H25NO/c1-6-9-11-19-16(5)18-13-15(4)17(21(23)12-10-7-2)14-20(18)22(19)8-3/h6-7,9,11,13-14H,1-2,8,10,12H2,3-5H3/b11-9-.
What are the key properties of 1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one?
1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one has a molecular weight of 307.44 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1Z)-buta-1,3-dienyl]-1-ethyl-3,5-dimethylindol-6-yl]pent-4-en-1-one is sourced from PubChem (CID 89076091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).