(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-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one

C40H52N4O6 — CID 23902053

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-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-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-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23902053) has the molecular formula C40H52N4O6 and a molecular weight of 684.88 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-[[3-(2-oxoazocan-1-yl)phenyl]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]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23902053
• Molecular Formula: C40H52N4O6
• Molecular Weight: 684.88 g/mol
• Exact Mass: 684.39
• 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-[[3-(2-oxoazocan-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(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc(N3CCCCCCC3=O)cc21
• InChI: InChI=1S/C40H52N4O6/c1-29(13-10-19-38(48)43-24-12-16-33(43)28-45)40(50)34-26-32(42-23-9-5-3-7-18-37(42)47)20-21-35(34)44(39(40)49)27-30-14-11-15-31(25-30)41-22-8-4-2-6-17-36(41)46/h10-11,13-15,20-21,25-26,29,33,45,50H,2-9,12,16-19,22-24,27-28H2,1H3/b13-10+/t29-,33-,40+/m0/s1
• InChIKey: CKHFLIMXBAJYJF-AVCSHATKSA-N
• XLogP: 5.58
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.88
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]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]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (CID 23902053) 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-[[3-(2-oxoazocan-1-yl)phenyl]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]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]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]-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-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(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc(N3CCCCCCC3=O)cc21.

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-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is CKHFLIMXBAJYJF-AVCSHATKSA-N. The full InChI is InChI=1S/C40H52N4O6/c1-29(13-10-19-38(48)43-24-12-16-33(43)28-45)40(50)34-26-32(42-23-9-5-3-7-18-37(42)47)20-21-35(34)44(39(40)49)27-30-14-11-15-31(25-30)41-22-8-4-2-6-17-36(41)46/h10-11,13-15,20-21,25-26,29,33,45,50H,2-9,12,16-19,22-24,27-28H2,1H3/b13-10+/t29-,33-,40+/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-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-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-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 684.88 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23902053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).