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

C29H39N3O5 — CID 23930002

About (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-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-(2-oxoazocan-1-yl)-1-prop-2-enylindol-2-one (PubChem CID 23930002) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 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-(2-oxoazocan-1-yl)-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-(2-oxoazocan-1-yl)-1-prop-2-enylindol-2-one
• PubChem CID: 23930002
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-prop-2-enylindol-2-one
• SMILES: C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N2CCC[C@H]2CO)c2cc(N3CCCCCCC3=O)ccc21
• InChI: InChI=1S/C29H39N3O5/c1-3-16-32-25-15-14-22(30-17-7-5-4-6-12-26(30)34)19-24(25)29(37,28(32)36)21(2)10-8-13-27(35)31-18-9-11-23(31)20-33/h3,8,10,14-15,19,21,23,33,37H,1,4-7,9,11-13,16-18,20H2,2H3/b10-8+/t21-,23-,29+/m0/s1
• InChIKey: SCURARGCTRPLET-CAHQHYPUSA-N
• XLogP: 3.27
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-oxoazocan-1-yl)-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-(2-oxoazocan-1-yl)-1-prop-2-enylindol-2-one (CID 23930002) is (3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-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-(2-oxoazocan-1-yl)-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-(2-oxoazocan-1-yl)-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N2CCC[C@H]2CO)c2cc(N3CCCCCCC3=O)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-(2-oxoazocan-1-yl)-1-prop-2-enylindol-2-one?

The InChIKey is SCURARGCTRPLET-CAHQHYPUSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-3-16-32-25-15-14-22(30-17-7-5-4-6-12-26(30)34)19-24(25)29(37,28(32)36)21(2)10-8-13-27(35)31-18-9-11-23(31)20-33/h3,8,10,14-15,19,21,23,33,37H,1,4-7,9,11-13,16-18,20H2,2H3/b10-8+/t21-,23-,29+/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-(2-oxoazocan-1-yl)-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-(2-oxoazocan-1-yl)-1-prop-2-enylindol-2-one has a molecular weight of 509.65 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-oxoazocan-1-yl)-1-prop-2-enylindol-2-one is sourced from PubChem (CID 23930002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).