(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-iodo-1-prop-2-enylindol-2-one

C22H27IN2O4 — CID 23930001

About (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-iodo-1-prop-2-enylindol-2-one

(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-iodo-1-prop-2-enylindol-2-one (PubChem CID 23930001) has the molecular formula C22H27IN2O4 and a molecular weight of 510.37 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]-5-iodo-1-prop-2-enylindol-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]-5-iodo-1-prop-2-enylindol-2-one
• PubChem CID: 23930001
• Molecular Formula: C22H27IN2O4
• Molecular Weight: 510.37 g/mol
• Exact Mass: 510.10
• IUPAC Name: (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-iodo-1-prop-2-enylindol-2-one
• SMILES: C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N2CCC[C@H]2CO)c2cc(I)ccc21
• InChI: InChI=1S/C22H27IN2O4/c1-3-11-25-19-10-9-16(23)13-18(19)22(29,21(25)28)15(2)6-4-8-20(27)24-12-5-7-17(24)14-26/h3-4,6,9-10,13,15,17,26,29H,1,5,7-8,11-12,14H2,2H3/b6-4+/t15-,17-,22+/m0/s1
• InChIKey: YHEAJCSBGVFIAK-KGQCHHKESA-N
• XLogP: 2.58
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.37
LogP ≤ 5	2.58
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]-5-iodo-1-prop-2-enylindol-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]-5-iodo-1-prop-2-enylindol-2-one (CID 23930001) is (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-iodo-1-prop-2-enylindol-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]-5-iodo-1-prop-2-enylindol-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]-5-iodo-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N2CCC[C@H]2CO)c2cc(I)ccc21.

What is the InChIKey of (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-iodo-1-prop-2-enylindol-2-one?

The InChIKey is YHEAJCSBGVFIAK-KGQCHHKESA-N. The full InChI is InChI=1S/C22H27IN2O4/c1-3-11-25-19-10-9-16(23)13-18(19)22(29,21(25)28)15(2)6-4-8-20(27)24-12-5-7-17(24)14-26/h3-4,6,9-10,13,15,17,26,29H,1,5,7-8,11-12,14H2,2H3/b6-4+/t15-,17-,22+/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]-5-iodo-1-prop-2-enylindol-2-one?

(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-iodo-1-prop-2-enylindol-2-one has a molecular weight of 510.37 g/mol, XLogP of 2.58, 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]-5-iodo-1-prop-2-enylindol-2-one is sourced from PubChem (CID 23930001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).