1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione

C34H27NO3 — CID 67106306

IUPAC1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc2cc[nH]c2c1)CC(=O)C=Cc1cc(OCc2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C34H27NO3/c36-30(15-12-25-11-13-28-19-20-35-34(28)21-25)23-31(37)16-14-29-22-32(38-24-26-7-3-1-4-8-26)17-18-33(29)27-9-5-2-6-10-27/h1-22,35H,23-24H2
InChIKeyABJQECQRJPJDRP-UHFFFAOYSA-N
MW497.59 g/mol
LogP7.67
Rot. Bonds10

About 1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione

1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67106306) has the molecular formula C34H27NO3 and a molecular weight of 497.59 g/mol. Its IUPAC name is 1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID67106306
Molecular FormulaC34H27NO3
Molecular Weight497.59 g/mol
Exact Mass497.20
IUPAC Name1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc2cc[nH]c2c1)CC(=O)C=Cc1cc(OCc2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C34H27NO3/c36-30(15-12-25-11-13-28-19-20-35-34(28)21-25)23-31(37)16-14-29-22-32(38-24-26-7-3-1-4-8-26)17-18-33(29)27-9-5-2-6-10-27/h1-22,35H,23-24H2
InChIKeyABJQECQRJPJDRP-UHFFFAOYSA-N
XLogP7.67
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106833
(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
1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718875
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate
CID 134229858
(1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106716
(1E,6E)-1-[2-chloro-4-(dimethylamino)phenyl]-7-(1H-indol-6-yl)hepta-1,6-diene-3,5-dione
CID 67106670
2-phenyl-5-phenylmethoxyphenol
CID 123808909
(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid
CID 87293717
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(2-phenylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175177
1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 67106306) is 1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione is O=C(C=Cc1ccc2cc[nH]c2c1)CC(=O)C=Cc1cc(OCc2ccccc2)ccc1-c1ccccc1.
What is the InChIKey of 1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is ABJQECQRJPJDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO3/c36-30(15-12-25-11-13-28-19-20-35-34(28)21-25)23-31(37)16-14-29-22-32(38-24-26-7-3-1-4-8-26)17-18-33(29)27-9-5-2-6-10-27/h1-22,35H,23-24H2.
What are the key properties of 1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione?
1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 497.59 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67106306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).