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

C39H38N6O5 — CID 23817733

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

2-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one (PubChem CID 23817733) has the molecular formula C39H38N6O5 and a molecular weight of 670.77 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one.

Molecular Properties

• Compound Name: 2-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one
• PubChem CID: 23817733
• Molecular Formula: C39H38N6O5
• Molecular Weight: 670.77 g/mol
• Exact Mass: 670.29
• IUPAC Name: 2-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one
• SMILES: COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CCn1cc(C(CO)c3ccccc3)nn1)C(=O)N2Cc1cccc(-n2[nH]c3ccccc3c2=O)c1
• InChI: InChI=1S/C39H38N6O5/c1-26(11-8-9-20-43-24-35(40-42-43)32(25-46)28-13-4-3-5-14-28)39(49)33-22-30(50-2)18-19-36(33)44(38(39)48)23-27-12-10-15-29(21-27)45-37(47)31-16-6-7-17-34(31)41-45/h3-8,10-19,21-22,24,26,32,41,46,49H,9,20,23,25H2,1-2H3/b11-8+/t26-,32?,39+/m0/s1
• InChIKey: SMQQSWDNCDJKDE-POZCCEIHSA-N
• XLogP: 5.06
• TPSA: 138.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one (CID 23817733) is 2-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one.

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

The canonical SMILES for 2-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one is COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CCn1cc(C(CO)c3ccccc3)nn1)C(=O)N2Cc1cccc(-n2[nH]c3ccccc3c2=O)c1.

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

The InChIKey is SMQQSWDNCDJKDE-POZCCEIHSA-N. The full InChI is InChI=1S/C39H38N6O5/c1-26(11-8-9-20-43-24-35(40-42-43)32(25-46)28-13-4-3-5-14-28)39(49)33-22-30(50-2)18-19-36(33)44(38(39)48)23-27-12-10-15-29(21-27)45-37(47)31-16-6-7-17-34(31)41-45/h3-8,10-19,21-22,24,26,32,41,46,49H,9,20,23,25H2,1-2H3/b11-8+/t26-,32?,39+/m0/s1.

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

2-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one has a molecular weight of 670.77 g/mol, XLogP of 5.06, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1H-indazol-3-one is sourced from PubChem (CID 23817733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).