(1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione

C55H44N4O7 — CID 126635716

IUPAC(1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c[nH]c3cc(-c4cccc(COc5cccc(/C=C/C(=O)CC(=O)/C=C/c6c[nH]c7ccccc67)c5)n4)ccc23)cc1OCc1ccccn1
InChIInChI=1S/C55H44N4O7/c1-64-54-26-17-38(29-55(54)66-35-42-9-4-5-27-56-42)16-22-45(61)32-47(63)24-19-41-34-58-53-30-39(20-25-50(41)53)51-14-7-10-43(59-51)36-65-48-11-6-8-37(28-48)15-21-44(60)31-46(62)23-18-40-33-57-52-13-3-2-12-49(40)52/h2-30,33-34,57-58H,31-32,35-36H2,1H3/b21-15+,22-16+,23-18+,24-19+
InChIKeyCFNHTVIRJGSWSI-KXOIIPDYSA-N
MW872.98 g/mol
LogP10.78
Rot. Bonds20

About (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 126635716) has the molecular formula C55H44N4O7 and a molecular weight of 872.98 g/mol. Its IUPAC name is (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione
PubChem CID126635716
Molecular FormulaC55H44N4O7
Molecular Weight872.98 g/mol
Exact Mass872.32
IUPAC Name(1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c[nH]c3cc(-c4cccc(COc5cccc(/C=C/C(=O)CC(=O)/C=C/c6c[nH]c7ccccc67)c5)n4)ccc23)cc1OCc1ccccn1
InChIInChI=1S/C55H44N4O7/c1-64-54-26-17-38(29-55(54)66-35-42-9-4-5-27-56-42)16-22-45(61)32-47(63)24-19-41-34-58-53-30-39(20-25-50(41)53)51-14-7-10-43(59-51)36-65-48-11-6-8-37(28-48)15-21-44(60)31-46(62)23-18-40-33-57-52-13-3-2-12-49(40)52/h2-30,33-34,57-58H,31-32,35-36H2,1H3/b21-15+,22-16+,23-18+,24-19+
InChIKeyCFNHTVIRJGSWSI-KXOIIPDYSA-N
XLogP10.78
TPSA153.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.98
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one
CID 126635711
1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718875
3-[(E)-2-[3-[(E)-2-[3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-1H-indole
CID 136598170
1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718830
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 142718843
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
CID 70420050
3-[(E)-2-[3-[(E)-2-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-1H-indole
CID 136598154
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione
CID 68555325
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione
CID 68554908
(1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142769517
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylindol-6-yl)hepta-1,6-diene-3,5-dione
CID 123650911

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione (CID 126635716) is (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione is COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c[nH]c3cc(-c4cccc(COc5cccc(/C=C/C(=O)CC(=O)/C=C/c6c[nH]c7ccccc67)c5)n4)ccc23)cc1OCc1ccccn1.
What is the InChIKey of (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is CFNHTVIRJGSWSI-KXOIIPDYSA-N. The full InChI is InChI=1S/C55H44N4O7/c1-64-54-26-17-38(29-55(54)66-35-42-9-4-5-27-56-42)16-22-45(61)32-47(63)24-19-41-34-58-53-30-39(20-25-50(41)53)51-14-7-10-43(59-51)36-65-48-11-6-8-37(28-48)15-21-44(60)31-46(62)23-18-40-33-57-52-13-3-2-12-49(40)52/h2-30,33-34,57-58H,31-32,35-36H2,1H3/b21-15+,22-16+,23-18+,24-19+.
What are the key properties of (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 872.98 g/mol, XLogP of 10.78, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(1H-indol-3-yl)-7-[3-[[6-[3-[(1E,6E)-7-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-1H-indol-6-yl]-2-pyridinyl]methoxy]phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 126635716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).