(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one

C30H35BrN4O5 — CID 23930188

About (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one

(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23930188) has the molecular formula C30H35BrN4O5 and a molecular weight of 611.54 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23930188
• Molecular Formula: C30H35BrN4O5
• Molecular Weight: 611.54 g/mol
• Exact Mass: 610.18
• IUPAC Name: (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3CCNCC3=O)cc2)c2ccc(Br)cc21
• InChI: InChI=1S/C30H35BrN4O5/c1-20(4-2-6-27(37)33-14-3-5-24(33)19-36)30(40)25-16-22(31)9-12-26(25)35(29(30)39)18-21-7-10-23(11-8-21)34-15-13-32-17-28(34)38/h2,4,7-12,16,20,24,32,36,40H,3,5-6,13-15,17-19H2,1H3/b4-2+/t20-,24-,30+/m0/s1
• InChIKey: APTDFCOFWRLHTQ-NNANNHQASA-N
• XLogP: 2.69
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one (CID 23930188) is (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one.

What is the SMILES notation for (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one?

The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one is C[C@@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3CCNCC3=O)cc2)c2ccc(Br)cc21.

What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is APTDFCOFWRLHTQ-NNANNHQASA-N. The full InChI is InChI=1S/C30H35BrN4O5/c1-20(4-2-6-27(37)33-14-3-5-24(33)19-36)30(40)25-16-22(31)9-12-26(25)35(29(30)39)18-21-7-10-23(11-8-21)34-15-13-32-17-28(34)38/h2,4,7-12,16,20,24,32,36,40H,3,5-6,13-15,17-19H2,1H3/b4-2+/t20-,24-,30+/m0/s1.

What are the key properties of (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one?

(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 611.54 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23930188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).