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

C36H38BrN5O4 — CID 23985906

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

(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23985906) has the molecular formula C36H38BrN5O4 and a molecular weight of 684.64 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23985906
• Molecular Formula: C36H38BrN5O4
• Molecular Weight: 684.64 g/mol
• Exact Mass: 683.21
• IUPAC Name: (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccc(Br)cc21
• InChI: InChI=1S/C36H38BrN5O4/c1-25(10-5-7-18-40-23-32(38-39-40)30(24-43)27-12-3-2-4-13-27)36(46)31-21-28(37)16-17-33(31)42(35(36)45)22-26-11-9-14-29(20-26)41-19-8-6-15-34(41)44/h2-5,9-14,16-17,20-21,23,25,30,43,46H,6-8,15,18-19,22,24H2,1H3/b10-5+/t25-,30?,36+/m1/s1
• InChIKey: DLNROWHZPJUIFM-XHBDQDCESA-N
• XLogP: 5.70
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (CID 23985906) is (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3CCCCC3=O)c2)c2ccc(Br)cc21.

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

The InChIKey is DLNROWHZPJUIFM-XHBDQDCESA-N. The full InChI is InChI=1S/C36H38BrN5O4/c1-25(10-5-7-18-40-23-32(38-39-40)30(24-43)27-12-3-2-4-13-27)36(46)31-21-28(37)16-17-33(31)42(35(36)45)22-26-11-9-14-29(20-26)41-19-8-6-15-34(41)44/h2-5,9-14,16-17,20-21,23,25,30,43,46H,6-8,15,18-19,22,24H2,1H3/b10-5+/t25-,30?,36+/m1/s1.

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

(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 684.64 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23985906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).