[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone

C28H27NO8 — CID 68628987

IUPAC[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone
SMILESCOc1ccc(C(=O)c2ccccc2)c(-n2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc32)c1
InChIInChI=1S/C28H27NO8/c1-35-17-11-12-19(24(31)16-7-3-2-4-8-16)21(13-17)29-14-22(18-9-5-6-10-20(18)29)36-28-27(34)26(33)25(32)23(15-30)37-28/h2-14,23,25-28,30,32-34H,15H2,1H3/t23-,25+,26+,27-,28-/m1/s1
InChIKeyHXTLAKVSUSEYNH-FWZZJMFBSA-N
MW505.52 g/mol
LogP2.05
Rot. Bonds7

About [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone

[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone (PubChem CID 68628987) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone
PubChem CID68628987
Molecular FormulaC28H27NO8
Molecular Weight505.52 g/mol
Exact Mass505.17
IUPAC Name[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone
SMILESCOc1ccc(C(=O)c2ccccc2)c(-n2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc32)c1
InChIInChI=1S/C28H27NO8/c1-35-17-11-12-19(24(31)16-7-3-2-4-8-16)21(13-17)29-14-22(18-9-5-6-10-20(18)29)36-28-27(34)26(33)25(32)23(15-30)37-28/h2-14,23,25-28,30,32-34H,15H2,1H3/t23-,25+,26+,27-,28-/m1/s1
InChIKeyHXTLAKVSUSEYNH-FWZZJMFBSA-N
XLogP2.05
TPSA130.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone 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

1-[2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone
CID 66607407
[2-[4-chloro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 66608784
[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 174647294
1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone
CID 154018567
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
[7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54059710
[3,4-dihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 67128679
2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 162908100
[2-[6-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(furan-2-yl)methanone
CID 66608048
[4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone
CID 172641213
[2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone
CID 139640223
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone?
The IUPAC name of [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone (CID 68628987) is [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone?
The canonical SMILES for [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone is COc1ccc(C(=O)c2ccccc2)c(-n2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc32)c1.
What is the InChIKey of [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone?
The InChIKey is HXTLAKVSUSEYNH-FWZZJMFBSA-N. The full InChI is InChI=1S/C28H27NO8/c1-35-17-11-12-19(24(31)16-7-3-2-4-8-16)21(13-17)29-14-22(18-9-5-6-10-20(18)29)36-28-27(34)26(33)25(32)23(15-30)37-28/h2-14,23,25-28,30,32-34H,15H2,1H3/t23-,25+,26+,27-,28-/m1/s1.
What are the key properties of [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone?
[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone has a molecular weight of 505.52 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 68628987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).