(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one

C26H29IN2O4 — CID 23985862

About (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one

(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one (PubChem CID 23985862) has the molecular formula C26H29IN2O4 and a molecular weight of 560.43 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
• PubChem CID: 23985862
• Molecular Formula: C26H29IN2O4
• Molecular Weight: 560.43 g/mol
• Exact Mass: 560.12
• IUPAC Name: (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
• SMILES: C[C@@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccccc21
• InChI: InChI=1S/C26H29IN2O4/c1-18(7-4-13-24(31)28-14-6-10-21(28)17-30)26(33)22-11-2-3-12-23(22)29(25(26)32)16-19-8-5-9-20(27)15-19/h2-5,7-9,11-12,15,18,21,30,33H,6,10,13-14,16-17H2,1H3/b7-4+/t18-,21-,26+/m0/s1
• InChIKey: BQTQUWYNDASQED-NLKWLRAHSA-N
• XLogP: 3.59
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.43
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one (CID 23985862) is (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one.

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

The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one is C[C@@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccccc21.

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

The InChIKey is BQTQUWYNDASQED-NLKWLRAHSA-N. The full InChI is InChI=1S/C26H29IN2O4/c1-18(7-4-13-24(31)28-14-6-10-21(28)17-30)26(33)22-11-2-3-12-23(22)29(25(26)32)16-19-8-5-9-20(27)15-19/h2-5,7-9,11-12,15,18,21,30,33H,6,10,13-14,16-17H2,1H3/b7-4+/t18-,21-,26+/m0/s1.

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

(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one has a molecular weight of 560.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one is sourced from PubChem (CID 23985862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).