(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one

C39H50N6O5 — CID 23985743

About (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23985743) has the molecular formula C39H50N6O5 and a molecular weight of 682.87 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23985743
• Molecular Formula: C39H50N6O5
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.38
• IUPAC Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc(N3CCCCCCC3=O)cc21
• InChI: InChI=1S/C39H50N6O5/c1-29(13-8-11-21-42-28-31(20-24-46)40-41-42)39(50)34-26-33(44-23-10-5-3-7-17-37(44)48)18-19-35(34)45(38(39)49)27-30-14-12-15-32(25-30)43-22-9-4-2-6-16-36(43)47/h8,12-15,18-19,25-26,28-29,46,50H,2-7,9-11,16-17,20-24,27H2,1H3/b13-8+/t29-,39+/m1/s1
• InChIKey: NUZNUIMNBQWVFQ-CPCJXRNASA-N
• XLogP: 5.42
• TPSA: 132.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	5.42
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 (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (CID 23985743) is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc(N3CCCCCCC3=O)cc21.

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

The InChIKey is NUZNUIMNBQWVFQ-CPCJXRNASA-N. The full InChI is InChI=1S/C39H50N6O5/c1-29(13-8-11-21-42-28-31(20-24-46)40-41-42)39(50)34-26-33(44-23-10-5-3-7-17-37(44)48)18-19-35(34)45(38(39)49)27-30-14-12-15-32(25-30)43-22-9-4-2-6-16-36(43)47/h8,12-15,18-19,25-26,28-29,46,50H,2-7,9-11,16-17,20-24,27H2,1H3/b13-8+/t29-,39+/m1/s1.

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 682.87 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23985743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).