(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one

C28H34N2O8 — CID 157286955

IUPAC(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(CN(CCO)Cc2c[nH]c3ccccc23)cc1)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H34N2O8/c31-12-11-30(15-20-13-29-23-4-2-1-3-22(20)23)14-19-7-5-18(6-8-19)9-10-21(33)17-37-28-27(36)26(35)25(34)24(16-32)38-28/h1-10,13,24-29,31-32,34-36H,11-12,14-17H2/b10-9+/t24-,25+,26+,27-,28-/m1/s1
InChIKeyHOPWYEURFFBCDI-VVTBNOHQSA-N
MW526.59 g/mol
LogP0.56
Rot. Bonds12

About (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one

(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one (PubChem CID 157286955) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one
PubChem CID157286955
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(CN(CCO)Cc2c[nH]c3ccccc23)cc1)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H34N2O8/c31-12-11-30(15-20-13-29-23-4-2-1-3-22(20)23)14-19-7-5-18(6-8-19)9-10-21(33)17-37-28-27(36)26(35)25(34)24(16-32)38-28/h1-10,13,24-29,31-32,34-36H,11-12,14-17H2/b10-9+/t24-,25+,26+,27-,28-/m1/s1
InChIKeyHOPWYEURFFBCDI-VVTBNOHQSA-N
XLogP0.56
TPSA155.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one?
The IUPAC name of (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one (CID 157286955) is (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one?
The canonical SMILES for (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one is O=C(/C=C/c1ccc(CN(CCO)Cc2c[nH]c3ccccc23)cc1)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one?
The InChIKey is HOPWYEURFFBCDI-VVTBNOHQSA-N. The full InChI is InChI=1S/C28H34N2O8/c31-12-11-30(15-20-13-29-23-4-2-1-3-22(20)23)14-19-7-5-18(6-8-19)9-10-21(33)17-37-28-27(36)26(35)25(34)24(16-32)38-28/h1-10,13,24-29,31-32,34-36H,11-12,14-17H2/b10-9+/t24-,25+,26+,27-,28-/m1/s1.
What are the key properties of (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one?
(E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one has a molecular weight of 526.59 g/mol, XLogP of 0.56, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-one is sourced from PubChem (CID 157286955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).