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

C56H46N4O8 — CID 126636000

IUPAC(1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(OCc2ccncc2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2[nH]c(-c3cncc(COc4ccc(/C=C/C(=O)CC(=O)/C=C/c5ccc6cc[nH]c6c5)c(OC)c4)c3)cc2c1
InChIInChI=1S/C56H46N4O8/c1-65-55-31-50(67-35-39-19-22-57-23-20-39)16-10-42(55)8-14-48(63)29-46(61)12-4-37-6-18-52-44(25-37)28-54(60-52)45-26-40(33-58-34-45)36-68-51-17-11-43(56(32-51)66-2)9-15-49(64)30-47(62)13-5-38-3-7-41-21-24-59-53(41)27-38/h3-28,31-34,59-60H,29-30,35-36H2,1-2H3/b12-4+,13-5+,14-8+,15-9+
InChIKeyAKYOMLJQXISYNY-ULVLMQLQSA-N
MW903.00 g/mol
LogP10.79
Rot. Bonds21

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

(1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 126636000) has the molecular formula C56H46N4O8 and a molecular weight of 903.00 g/mol. Its IUPAC name is (1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID126636000
Molecular FormulaC56H46N4O8
Molecular Weight903.00 g/mol
Exact Mass902.33
IUPAC Name(1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(OCc2ccncc2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2[nH]c(-c3cncc(COc4ccc(/C=C/C(=O)CC(=O)/C=C/c5ccc6cc[nH]c6c5)c(OC)c4)c3)cc2c1
InChIInChI=1S/C56H46N4O8/c1-65-55-31-50(67-35-39-19-22-57-23-20-39)16-10-42(55)8-14-48(63)29-46(61)12-4-37-6-18-52-44(25-37)28-54(60-52)45-26-40(33-58-34-45)36-68-51-17-11-43(56(32-51)66-2)9-15-49(64)30-47(62)13-5-38-3-7-41-21-24-59-53(41)27-38/h3-28,31-34,59-60H,29-30,35-36H2,1-2H3/b12-4+,13-5+,14-8+,15-9+
InChIKeyAKYOMLJQXISYNY-ULVLMQLQSA-N
XLogP10.79
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.00
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718875
5-[(1E,6E)-7-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dimethylidenehepta-1,6-dienyl]-1H-indole
CID 126635867
1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718885
1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106306
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 142718843
(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
1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718830
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one
CID 58387279
3-(1H-indol-6-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 71379855
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 67106670
(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-(1H-indol-6-yl)prop-2-enamide
CID 70144749

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 126636000) is (1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(OCc2ccncc2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2[nH]c(-c3cncc(COc4ccc(/C=C/C(=O)CC(=O)/C=C/c5ccc6cc[nH]c6c5)c(OC)c4)c3)cc2c1.
What is the InChIKey of (1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is AKYOMLJQXISYNY-ULVLMQLQSA-N. The full InChI is InChI=1S/C56H46N4O8/c1-65-55-31-50(67-35-39-19-22-57-23-20-39)16-10-42(55)8-14-48(63)29-46(61)12-4-37-6-18-52-44(25-37)28-54(60-52)45-26-40(33-58-34-45)36-68-51-17-11-43(56(32-51)66-2)9-15-49(64)30-47(62)13-5-38-3-7-41-21-24-59-53(41)27-38/h3-28,31-34,59-60H,29-30,35-36H2,1-2H3/b12-4+,13-5+,14-8+,15-9+.
What are the key properties of (1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 903.00 g/mol, XLogP of 10.79, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[2-[5-[[4-[(1E,6E)-7-(1H-indol-6-yl)-3,5-dioxohepta-1,6-dienyl]-3-methoxyphenoxy]methyl]-3-pyridinyl]-1H-indol-5-yl]-7-[2-methoxy-4-(pyridin-4-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 126636000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).