(E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one

C24H25NO8 — CID 21362313

IUPAC(E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccc3[nH]ccc3c2)cc1C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H25NO8/c1-32-19-10-18(28)14(9-15(19)24-23(31)22(30)21(29)20(11-26)33-24)17(27)5-3-12-2-4-16-13(8-12)6-7-25-16/h2-10,20-26,28-31H,11H2,1H3/b5-3+
InChIKeyFSIQVZKPVIIEFG-HWKANZROSA-N
MW455.46 g/mol
LogP1.29
Rot. Bonds6

About (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one

(E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one (PubChem CID 21362313) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one
PubChem CID21362313
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name(E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccc3[nH]ccc3c2)cc1C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H25NO8/c1-32-19-10-18(28)14(9-15(19)24-23(31)22(30)21(29)20(11-26)33-24)17(27)5-3-12-2-4-16-13(8-12)6-7-25-16/h2-10,20-26,28-31H,11H2,1H3/b5-3+
InChIKeyFSIQVZKPVIIEFG-HWKANZROSA-N
XLogP1.29
TPSA152.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one 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

(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 54576041
4,6-dihydroxy-2-((5-methoxy-2-(pyridin-3-yl)-1H-indol-3-yl)methylene)benzofuran-3(2H)-one
CID 46885565
(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one
CID 1939911
(E)-3-(Indol-3-yl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one
CID 9927763
3-(1-(2-(6-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11245732
1H-indol-7-yl-(3,4,5-trimethoxyphenyl)methanone
CID 17756417
4,6-dihydroxy-2-((5-methoxy-1H-indol-3-yl)methylene)benzofuran-3(2H)-one
CID 44555222
(1-Methylindol-5-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 45113776
4,6-dihydroxy-2-((2-(pyridin-2-yl)-1H-indol-3-yl)methylene)benzofuran-3(2H)-one
CID 46885534
(Z)-7-[(1,4-diazepan-1-yl)methyl]-2-[(1H-indol-3-yl)methylene]-6-hydroxybenzofuran-3(2H)-one
CID 60155621
(Z)-2-[(1H-indol-3-yl)methylene]-6-hydroxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one
CID 60155622
(Z)-2-[(1H-indol-3-yl)methylene]-6-ethoxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one
CID 60155697

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one (CID 21362313) is (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one is COc1cc(O)c(C(=O)/C=C/c2ccc3[nH]ccc3c2)cc1C1OC(CO)C(O)C(O)C1O.
What is the InChIKey of (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one?
The InChIKey is FSIQVZKPVIIEFG-HWKANZROSA-N. The full InChI is InChI=1S/C24H25NO8/c1-32-19-10-18(28)14(9-15(19)24-23(31)22(30)21(29)20(11-26)33-24)17(27)5-3-12-2-4-16-13(8-12)6-7-25-16/h2-10,20-26,28-31H,11H2,1H3/b5-3+.
What are the key properties of (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one?
(E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one has a molecular weight of 455.46 g/mol, XLogP of 1.29, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3-(1H-indol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 21362313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).