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

C31H30N4O5 — CID 23957838

IUPAC(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide
SMILESC[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)Nc2ccc(-n3ncc4ccccc4c3=O)cc21
InChIInChI=1S/C31H30N4O5/c1-21(8-7-13-28(37)34(16-17-36)20-22-9-3-2-4-10-22)31(40)26-18-24(14-15-27(26)33-30(31)39)35-29(38)25-12-6-5-11-23(25)19-32-35/h2-12,14-15,18-19,21,36,40H,13,16-17,20H2,1H3,(H,33,39)/b8-7+/t21-,31+/m1/s1
InChIKeySCEPNDVPSXWPBI-LFERRESMSA-N
MW538.60 g/mol
LogP3.13
Rot. Bonds9

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

(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide (PubChem CID 23957838) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide.

Molecular Properties

Compound Name(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide
PubChem CID23957838
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide
SMILESC[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)Nc2ccc(-n3ncc4ccccc4c3=O)cc21
InChIInChI=1S/C31H30N4O5/c1-21(8-7-13-28(37)34(16-17-36)20-22-9-3-2-4-10-22)31(40)26-18-24(14-15-27(26)33-30(31)39)35-29(38)25-12-6-5-11-23(25)19-32-35/h2-12,14-15,18-19,21,36,40H,13,16-17,20H2,1H3,(H,33,39)/b8-7+/t21-,31+/m1/s1
InChIKeySCEPNDVPSXWPBI-LFERRESMSA-N
XLogP3.13
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(E,5R)-N-benzyl-5-[(3S)-5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23902001
(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)-1H-indol-3-yl]hex-3-enamide
CID 23874166
4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide
CID 23788666
(E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23759773
(E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23760064
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-phenylindol-3-yl]hex-3-enamide
CID 23759708
(E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23957967
2-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-(1-oxophthalazin-2-yl)indol-1-yl]methyl]phenyl]phthalazin-1-one
CID 23788793
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23930073
2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one
CID 23957755
[1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate
CID 23929973
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(1-oxophthalazin-2-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23846047

Frequently Asked Questions

What is the IUPAC name of (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide?
The IUPAC name of (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide (CID 23957838) is (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide.
What is the SMILES notation for (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide?
The canonical SMILES for (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide is C[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)Nc2ccc(-n3ncc4ccccc4c3=O)cc21.
What is the InChIKey of (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide?
The InChIKey is SCEPNDVPSXWPBI-LFERRESMSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-21(8-7-13-28(37)34(16-17-36)20-22-9-3-2-4-10-22)31(40)26-18-24(14-15-27(26)33-30(31)39)35-29(38)25-12-6-5-11-23(25)19-32-35/h2-12,14-15,18-19,21,36,40H,13,16-17,20H2,1H3,(H,33,39)/b8-7+/t21-,31+/m1/s1.
What are the key properties of (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide?
(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide has a molecular weight of 538.60 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-5-(1-oxophthalazin-2-yl)-1H-indol-3-yl]hex-3-enamide is sourced from PubChem (CID 23957838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).