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

C33H40ClN3O5 — CID 23817881

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

(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23817881) has the molecular formula C33H40ClN3O5 and a molecular weight of 594.15 g/mol. Its IUPAC name is (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23817881
• Molecular Formula: C33H40ClN3O5
• Molecular Weight: 594.15 g/mol
• Exact Mass: 593.27
• IUPAC Name: (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-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(Cl)cc21
• InChI: InChI=1S/C33H40ClN3O5/c1-23(9-6-14-31(40)36-18-8-12-27(36)22-38)33(42)28-20-25(34)15-16-29(28)37(32(33)41)21-24-10-7-11-26(19-24)35-17-5-3-2-4-13-30(35)39/h6-7,9-11,15-16,19-20,23,27,38,42H,2-5,8,12-14,17-18,21-22H2,1H3/b9-6+/t23-,27+,33+/m1/s1
• InChIKey: FJCLGFWOPAKKQK-PQMWBKAWSA-N
• XLogP: 4.94
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.15
LogP ≤ 5	4.94
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 (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one (CID 23817881) is (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one.

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

The canonical SMILES for (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-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(Cl)cc21.

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

The InChIKey is FJCLGFWOPAKKQK-PQMWBKAWSA-N. The full InChI is InChI=1S/C33H40ClN3O5/c1-23(9-6-14-31(40)36-18-8-12-27(36)22-38)33(42)28-20-25(34)15-16-29(28)37(32(33)41)21-24-10-7-11-26(19-24)35-17-5-3-2-4-13-30(35)39/h6-7,9-11,15-16,19-20,23,27,38,42H,2-5,8,12-14,17-18,21-22H2,1H3/b9-6+/t23-,27+,33+/m1/s1.

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

(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 594.15 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23817881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).