[4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone

C28H28N2O6 — CID 172641213

IUPAC[4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone
SMILESCN(C)c1ccc(C(=O)c2ccccc2-n2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O6/c1-29(2)18-13-11-17(12-14-18)25(32)20-8-4-6-10-22(20)30-15-24(19-7-3-5-9-21(19)30)36-28-27(34)26(33)23(31)16-35-28/h3-15,23,26-28,31,33-34H,16H2,1-2H3/t23-,26+,27-,28+/m1/s1
InChIKeyHNEGYGLWILCZDI-COMWGTSQSA-N
MW488.54 g/mol
LogP2.75
Rot. Bonds6

About [4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone

[4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone (PubChem CID 172641213) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone
PubChem CID172641213
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name[4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone
SMILESCN(C)c1ccc(C(=O)c2ccccc2-n2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O6/c1-29(2)18-13-11-17(12-14-18)25(32)20-8-4-6-10-22(20)30-15-24(19-7-3-5-9-21(19)30)36-28-27(34)26(33)23(31)16-35-28/h3-15,23,26-28,31,33-34H,16H2,1-2H3/t23-,26+,27-,28+/m1/s1
InChIKeyHNEGYGLWILCZDI-COMWGTSQSA-N
XLogP2.75
TPSA104.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone (CID 172641213) is [4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone is CN(C)c1ccc(C(=O)c2ccccc2-n2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone?
The InChIKey is HNEGYGLWILCZDI-COMWGTSQSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-29(2)18-13-11-17(12-14-18)25(32)20-8-4-6-10-22(20)30-15-24(19-7-3-5-9-21(19)30)36-28-27(34)26(33)23(31)16-35-28/h3-15,23,26-28,31,33-34H,16H2,1-2H3/t23-,26+,27-,28+/m1/s1.
What are the key properties of [4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone?
[4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone has a molecular weight of 488.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[2-[3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyindol-1-yl]phenyl]methanone is sourced from PubChem (CID 172641213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).