(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one

C24H23N3O3 — CID 58387333

IUPAC(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc3ccn(Cc4ccn(C)n4)c23)cc1O
InChIInChI=1S/C24H23N3O3/c1-26-12-11-20(25-26)16-27-13-10-18-4-3-5-19(24(18)27)15-21(28)8-6-17-7-9-23(30-2)22(29)14-17/h3-14,29H,15-16H2,1-2H3/b8-6+
InChIKeyMPCRIPPEOOVFMF-SOFGYWHQSA-N
MW401.47 g/mol
LogP3.96
Rot. Bonds7

About (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one

(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one (PubChem CID 58387333) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one
PubChem CID58387333
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc3ccn(Cc4ccn(C)n4)c23)cc1O
InChIInChI=1S/C24H23N3O3/c1-26-12-11-20(25-26)16-27-13-10-18-4-3-5-19(24(18)27)15-21(28)8-6-17-7-9-23(30-2)22(29)14-17/h3-14,29H,15-16H2,1-2H3/b8-6+
InChIKeyMPCRIPPEOOVFMF-SOFGYWHQSA-N
XLogP3.96
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1-methylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 68571387
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(2-methylindazol-7-yl)prop-2-enamide
CID 45378139
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide
CID 89070692
[5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387394
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one
CID 58387279
(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
CID 58387418
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one
CID 58387247
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475
1-(4-fluoro-3-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553866

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one?
The IUPAC name of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one (CID 58387333) is (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one is COc1ccc(/C=C/C(=O)Cc2cccc3ccn(Cc4ccn(C)n4)c23)cc1O.
What is the InChIKey of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one?
The InChIKey is MPCRIPPEOOVFMF-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-26-12-11-20(25-26)16-27-13-10-18-4-3-5-19(24(18)27)15-21(28)8-6-17-7-9-23(30-2)22(29)14-17/h3-14,29H,15-16H2,1-2H3/b8-6+.
What are the key properties of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one?
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one has a molecular weight of 401.47 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one is sourced from PubChem (CID 58387333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).