(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one

C31H34N6O4 — CID 23874089

About (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one

(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one (PubChem CID 23874089) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one
• PubChem CID: 23874089
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one
• SMILES: C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3N=C(c4ccccc4)CCC3=O)ccc21
• InChI: InChI=1S/C31H34N6O4/c1-3-17-36-28-14-12-25(37-29(39)15-13-27(33-37)23-10-5-4-6-11-23)20-26(28)31(41,30(36)40)22(2)9-7-8-18-35-21-24(16-19-38)32-34-35/h3-7,9-12,14,20-22,38,41H,1,8,13,15-19H2,2H3/b9-7+/t22-,31+/m0/s1
• InChIKey: BRDOQQXNSWVAOU-ANAFASAHSA-N
• XLogP: 3.35
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one?

The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one (CID 23874089) is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one.

What is the SMILES notation for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one?

The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3N=C(c4ccccc4)CCC3=O)ccc21.

What is the InChIKey of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one?

The InChIKey is BRDOQQXNSWVAOU-ANAFASAHSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-3-17-36-28-14-12-25(37-29(39)15-13-27(33-37)23-10-5-4-6-11-23)20-26(28)31(41,30(36)40)22(2)9-7-8-18-35-21-24(16-19-38)32-34-35/h3-7,9-12,14,20-22,38,41H,1,8,13,15-19H2,2H3/b9-7+/t22-,31+/m0/s1.

What are the key properties of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one?

(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one has a molecular weight of 554.65 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one is sourced from PubChem (CID 23874089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).