(E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

C23H25BrN2O4 — CID 23902001

IUPAC(E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
SMILESC[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C23H25BrN2O4/c1-16(23(30)19-14-18(24)10-11-20(19)25-22(23)29)6-5-9-21(28)26(12-13-27)15-17-7-3-2-4-8-17/h2-8,10-11,14,16,27,30H,9,12-13,15H2,1H3,(H,25,29)/b6-5+/t16-,23+/m1/s1
InChIKeyIMFYZOXTKSRFJI-AHLNBCSKSA-N
MW473.37 g/mol
LogP3.19
Rot. Bonds8

About (E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

(E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (PubChem CID 23902001) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is (E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

Molecular Properties

Compound Name(E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
PubChem CID23902001
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Name(E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
SMILESC[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C23H25BrN2O4/c1-16(23(30)19-14-18(24)10-11-20(19)25-22(23)29)6-5-9-21(28)26(12-13-27)15-17-7-3-2-4-8-17/h2-8,10-11,14,16,27,30H,9,12-13,15H2,1H3,(H,25,29)/b6-5+/t16-,23+/m1/s1
InChIKeyIMFYZOXTKSRFJI-AHLNBCSKSA-N
XLogP3.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
The IUPAC name of (E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (CID 23902001) is (E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.
What is the SMILES notation for (E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
The canonical SMILES for (E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is C[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of (E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
The InChIKey is IMFYZOXTKSRFJI-AHLNBCSKSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-16(23(30)19-14-18(24)10-11-20(19)25-22(23)29)6-5-9-21(28)26(12-13-27)15-17-7-3-2-4-8-17/h2-8,10-11,14,16,27,30H,9,12-13,15H2,1H3,(H,25,29)/b6-5+/t16-,23+/m1/s1.
What are the key properties of (E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
(E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide has a molecular weight of 473.37 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is sourced from PubChem (CID 23902001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).