(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-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one

C35H36BrN5O4 — CID 23846429

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-oxopyrrolidin-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-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23846429) has the molecular formula C35H36BrN5O4 and a molecular weight of 670.61 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-oxopyrrolidin-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-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23846429
• Molecular Formula: C35H36BrN5O4
• Molecular Weight: 670.61 g/mol
• Exact Mass: 669.20
• 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-oxopyrrolidin-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(N3CCCC3=O)c2)c2ccc(Br)cc21
• InChI: InChI=1S/C35H36BrN5O4/c1-24(9-5-6-17-39-22-31(37-38-39)29(23-42)26-11-3-2-4-12-26)35(45)30-20-27(36)15-16-32(30)41(34(35)44)21-25-10-7-13-28(19-25)40-18-8-14-33(40)43/h2-5,7,9-13,15-16,19-20,22,24,29,42,45H,6,8,14,17-18,21,23H2,1H3/b9-5+/t24-,29?,35+/m1/s1
• InChIKey: PURNAUXDTYFDIZ-QDFYDKQSSA-N
• XLogP: 5.31
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.61
LogP ≤ 5	5.31
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-oxopyrrolidin-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-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one (CID 23846429) 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-oxopyrrolidin-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-oxopyrrolidin-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-oxopyrrolidin-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(N3CCCC3=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-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is PURNAUXDTYFDIZ-QDFYDKQSSA-N. The full InChI is InChI=1S/C35H36BrN5O4/c1-24(9-5-6-17-39-22-31(37-38-39)29(23-42)26-11-3-2-4-12-26)35(45)30-20-27(36)15-16-32(30)41(34(35)44)21-25-10-7-13-28(19-25)40-18-8-14-33(40)43/h2-5,7,9-13,15-16,19-20,22,24,29,42,45H,6,8,14,17-18,21,23H2,1H3/b9-5+/t24-,29?,35+/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-oxopyrrolidin-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-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 670.61 g/mol, XLogP of 5.31, 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-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23846429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).