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

C32H31BrN6O4 — CID 23958045

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

2-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one (PubChem CID 23958045) has the molecular formula C32H31BrN6O4 and a molecular weight of 643.54 g/mol. Its IUPAC name is 2-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one.

Molecular Properties

• Compound Name: 2-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one
• PubChem CID: 23958045
• Molecular Formula: C32H31BrN6O4
• Molecular Weight: 643.54 g/mol
• Exact Mass: 642.16
• IUPAC Name: 2-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(-n3[nH]c4ccccc4c3=O)c2)c2ccc(Br)cc21
• InChI: InChI=1S/C32H31BrN6O4/c1-21(7-4-5-15-37-20-24(14-16-40)34-36-37)32(43)27-18-23(33)12-13-29(27)38(31(32)42)19-22-8-6-9-25(17-22)39-30(41)26-10-2-3-11-28(26)35-39/h2-4,6-13,17-18,20-21,35,40,43H,5,14-16,19H2,1H3/b7-4+/t21-,32+/m1/s1
• InChIKey: MPPPCZANJLWGOG-MTADLVJMSA-N
• XLogP: 4.22
• TPSA: 129.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.54
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one?

The IUPAC name of 2-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one (CID 23958045) is 2-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one.

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

The canonical SMILES for 2-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(-n3[nH]c4ccccc4c3=O)c2)c2ccc(Br)cc21.

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

The InChIKey is MPPPCZANJLWGOG-MTADLVJMSA-N. The full InChI is InChI=1S/C32H31BrN6O4/c1-21(7-4-5-15-37-20-24(14-16-40)34-36-37)32(43)27-18-23(33)12-13-29(27)38(31(32)42)19-22-8-6-9-25(17-22)39-30(41)26-10-2-3-11-28(26)35-39/h2-4,6-13,17-18,20-21,35,40,43H,5,14-16,19H2,1H3/b7-4+/t21-,32+/m1/s1.

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

2-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one has a molecular weight of 643.54 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one is sourced from PubChem (CID 23958045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).