(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione

C22H19NO4 — CID 24952085

IUPAC(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc3cc[nH]c3c2)ccc1O
InChIInChI=1S/C22H19NO4/c1-27-22-13-16(5-9-21(22)26)4-8-19(25)14-18(24)7-3-15-2-6-17-10-11-23-20(17)12-15/h2-13,23,26H,14H2,1H3/b7-3+,8-4+
InChIKeySIABTKWBOMYBGS-FCXRPNKRSA-N
MW361.40 g/mol
LogP4.14
Rot. Bonds7

About (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione (PubChem CID 24952085) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
PubChem CID24952085
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc3cc[nH]c3c2)ccc1O
InChIInChI=1S/C22H19NO4/c1-27-22-13-16(5-9-21(22)26)4-8-19(25)14-18(24)7-3-15-2-6-17-10-11-23-20(17)12-15/h2-13,23,26H,14H2,1H3/b7-3+,8-4+
InChIKeySIABTKWBOMYBGS-FCXRPNKRSA-N
XLogP4.14
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione (CID 24952085) is (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc3cc[nH]c3c2)ccc1O.
What is the InChIKey of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is SIABTKWBOMYBGS-FCXRPNKRSA-N. The full InChI is InChI=1S/C22H19NO4/c1-27-22-13-16(5-9-21(22)26)4-8-19(25)14-18(24)7-3-15-2-6-17-10-11-23-20(17)12-15/h2-13,23,26H,14H2,1H3/b7-3+,8-4+.
What are the key properties of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 361.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 24952085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).