1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione

C28H30N2O5 — CID 142718885

IUPAC1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(OCCN2CCOCC2)ccc1C=CC(=O)CC(=O)C=Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C28H30N2O5/c1-33-28-20-26(35-17-14-30-12-15-34-16-13-30)9-6-23(28)5-8-25(32)19-24(31)7-3-21-2-4-22-10-11-29-27(22)18-21/h2-11,18,20,29H,12-17,19H2,1H3
InChIKeyASKGCWFUKUQIJL-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.14
Rot. Bonds11

About 1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione

1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 142718885) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID142718885
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(OCCN2CCOCC2)ccc1C=CC(=O)CC(=O)C=Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C28H30N2O5/c1-33-28-20-26(35-17-14-30-12-15-34-16-13-30)9-6-23(28)5-8-25(32)19-24(31)7-3-21-2-4-22-10-11-29-27(22)18-21/h2-11,18,20,29H,12-17,19H2,1H3
InChIKeyASKGCWFUKUQIJL-UHFFFAOYSA-N
XLogP4.14
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(1E,6E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 118305337
1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123906714
(1E,6E)-1-(1H-indol-6-yl)-7-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]hepta-1,6-diene-3,5-dione
CID 126635765
(1E,6E)-1-(1H-indol-6-yl)-7-[2-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-diol
CID 122470706
methyl (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 89092566
4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine
CID 150853894
1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123241646
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19566862
3-(2,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78781003
(E)-1-(2-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567083
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 142718843
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 142718885) is 1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(OCCN2CCOCC2)ccc1C=CC(=O)CC(=O)C=Cc1ccc2cc[nH]c2c1.
What is the InChIKey of 1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is ASKGCWFUKUQIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-33-28-20-26(35-17-14-30-12-15-34-16-13-30)9-6-23(28)5-8-25(32)19-24(31)7-3-21-2-4-22-10-11-29-27(22)18-21/h2-11,18,20,29H,12-17,19H2,1H3.
What are the key properties of 1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 474.56 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 142718885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).