(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one

C29H26N2O3 — CID 126635711

IUPAC(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one
SMILESC=C(/C=C/c1c[nH]c2ccccc12)CC(=O)/C=C/c1ccc(OCc2ccccn2)cc1OC
InChIInChI=1S/C29H26N2O3/c1-21(10-11-23-19-31-28-9-4-3-8-27(23)28)17-25(32)14-12-22-13-15-26(18-29(22)33-2)34-20-24-7-5-6-16-30-24/h3-16,18-19,31H,1,17,20H2,2H3/b11-10+,14-12+
InChIKeyAAWUDWNEJRTFSS-CYZWUHAYSA-N
MW450.54 g/mol
LogP6.39
Rot. Bonds10

About (1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one

(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one (PubChem CID 126635711) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is (1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one
PubChem CID126635711
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one
SMILESC=C(/C=C/c1c[nH]c2ccccc12)CC(=O)/C=C/c1ccc(OCc2ccccn2)cc1OC
InChIInChI=1S/C29H26N2O3/c1-21(10-11-23-19-31-28-9-4-3-8-27(23)28)17-25(32)14-12-22-13-15-26(18-29(22)33-2)34-20-24-7-5-6-16-30-24/h3-16,18-19,31H,1,17,20H2,2H3/b11-10+,14-12+
InChIKeyAAWUDWNEJRTFSS-CYZWUHAYSA-N
XLogP6.39
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718830
2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine
CID 145263997
1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718875
(1E,6E)-1-cyclopenta-1,3-dien-1-yl-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 159667948
(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
3-[(E)-2-[3-[(E)-2-[4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-1H-indole
CID 136598154
1-[2-hydroxy-4-(pyridin-2-ylmethoxy)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 142718843
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
3-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-3-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-indole
CID 136598168
(1Z)-1-(1H-indol-3-yl)-1-[3-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142769517
1-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]-7-(1-methylpyrrol-2-yl)hepta-1,6-diene-3,5-dione
CID 123681506
3-[(E)-2-[3-[(E)-2-[3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-1H-indole
CID 136598170

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one?
The IUPAC name of (1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one (CID 126635711) is (1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one.
What is the SMILES notation for (1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one?
The canonical SMILES for (1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one is C=C(/C=C/c1c[nH]c2ccccc12)CC(=O)/C=C/c1ccc(OCc2ccccn2)cc1OC.
What is the InChIKey of (1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one?
The InChIKey is AAWUDWNEJRTFSS-CYZWUHAYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-21(10-11-23-19-31-28-9-4-3-8-27(23)28)17-25(32)14-12-22-13-15-26(18-29(22)33-2)34-20-24-7-5-6-16-30-24/h3-16,18-19,31H,1,17,20H2,2H3/b11-10+,14-12+.
What are the key properties of (1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one?
(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one has a molecular weight of 450.54 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one is sourced from PubChem (CID 126635711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).