3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one

C27H21NO5 — CID 50925561

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one
SMILESO=c1cc(CO)oc(C(c2cccc(Oc3ccccc3)c2)c2c[nH]c3ccccc23)c1O
InChIInChI=1S/C27H21NO5/c29-16-20-14-24(30)26(31)27(33-20)25(22-15-28-23-12-5-4-11-21(22)23)17-7-6-10-19(13-17)32-18-8-2-1-3-9-18/h1-15,25,28-29,31H,16H2
InChIKeyIOTKLCGTBAFZNV-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.29
Rot. Bonds6

About 3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one (PubChem CID 50925561) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one
PubChem CID50925561
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one
SMILESO=c1cc(CO)oc(C(c2cccc(Oc3ccccc3)c2)c2c[nH]c3ccccc23)c1O
InChIInChI=1S/C27H21NO5/c29-16-20-14-24(30)26(31)27(33-20)25(22-15-28-23-12-5-4-11-21(22)23)17-7-6-10-19(13-17)32-18-8-2-1-3-9-18/h1-15,25,28-29,31H,16H2
InChIKeyIOTKLCGTBAFZNV-UHFFFAOYSA-N
XLogP5.29
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 118711656
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one
CID 146510917
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one
CID 137373343
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one
CID 157309360
2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71825754
6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one
CID 59746743
(3S)-3-(1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
CID 93064292
2,4-dibromo-6-[1H-indol-3-yl(phenyl)methyl]phenol
CID 172802738
1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 46122904
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 102170720
2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]phenol
CID 172711246
2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3834914

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one (CID 50925561) is 3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one is O=c1cc(CO)oc(C(c2cccc(Oc3ccccc3)c2)c2c[nH]c3ccccc23)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one?
The InChIKey is IOTKLCGTBAFZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c29-16-20-14-24(30)26(31)27(33-20)25(22-15-28-23-12-5-4-11-21(22)23)17-7-6-10-19(13-17)32-18-8-2-1-3-9-18/h1-15,25,28-29,31H,16H2.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one has a molecular weight of 439.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one is sourced from PubChem (CID 50925561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).