(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one

C21H16N2O — CID 176830385

IUPAC(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1cccc2[nH]ccc12)/C=C/c1cccc2[nH]ccc12
InChIInChI=1S/C21H16N2O/c24-17(9-7-15-3-1-5-20-18(15)11-13-22-20)10-8-16-4-2-6-21-19(16)12-14-23-21/h1-14,22-23H/b9-7+,10-8+
InChIKeyYZGIFFQTVYATFK-FIFLTTCUSA-N
MW312.37 g/mol
LogP4.94
Rot. Bonds4

About (1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one (PubChem CID 176830385) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one
PubChem CID176830385
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1cccc2[nH]ccc12)/C=C/c1cccc2[nH]ccc12
InChIInChI=1S/C21H16N2O/c24-17(9-7-15-3-1-5-20-18(15)11-13-22-20)10-8-16-4-2-6-21-19(16)12-14-23-21/h1-14,22-23H/b9-7+,10-8+
InChIKeyYZGIFFQTVYATFK-FIFLTTCUSA-N
XLogP4.94
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole
CID 132505356
4-(1H-indol-4-yl)but-3-enoic acid
CID 170483706
1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione
CID 68551825
4-prop-1-enyl-1H-indole
CID 77378608
(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 127049070
(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one
CID 159972505
4-[(E)-2-nitroethenyl]-1H-indole
CID 13100900
1H-indol-4-ol
CID 102220556
1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one
CID 54238378
4-hept-1-enyl-1H-indole
CID 174657587
ethyl 2-ethoxy-3-(1H-indol-4-yl)prop-2-enoate
CID 69280562
3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one
CID 57320055

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one (CID 176830385) is (1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one is O=C(/C=C/c1cccc2[nH]ccc12)/C=C/c1cccc2[nH]ccc12.
What is the InChIKey of (1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one?
The InChIKey is YZGIFFQTVYATFK-FIFLTTCUSA-N. The full InChI is InChI=1S/C21H16N2O/c24-17(9-7-15-3-1-5-20-18(15)11-13-22-20)10-8-16-4-2-6-21-19(16)12-14-23-21/h1-14,22-23H/b9-7+,10-8+.
What are the key properties of (1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one has a molecular weight of 312.37 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 176830385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).