(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one

C35H36ClN3O5 — CID 23957982

About (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one

(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23957982) has the molecular formula C35H36ClN3O5 and a molecular weight of 614.14 g/mol. Its IUPAC name is (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
• PubChem CID: 23957982
• Molecular Formula: C35H36ClN3O5
• Molecular Weight: 614.14 g/mol
• Exact Mass: 613.23
• IUPAC Name: (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
• SMILES: C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3CCCC3=O)cc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C35H36ClN3O5/c1-23(6-4-9-33(42)38-21-26-8-3-2-7-25(26)18-29(38)22-40)35(44)30-19-27(36)13-16-31(30)39(34(35)43)20-24-11-14-28(15-12-24)37-17-5-10-32(37)41/h2-4,6-8,11-16,19,23,29,40,44H,5,9-10,17-18,20-22H2,1H3/b6-4+/t23-,29-,35+/m0/s1
• InChIKey: XBIYVFGGEYMIMM-SKSAEIAZSA-N
• XLogP: 4.73
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	4.73
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)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one?

The IUPAC name of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one (CID 23957982) is (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one.

What is the SMILES notation for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one?

The canonical SMILES for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(N3CCCC3=O)cc2)c2ccc(Cl)cc21.

What is the InChIKey of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one?

The InChIKey is XBIYVFGGEYMIMM-SKSAEIAZSA-N. The full InChI is InChI=1S/C35H36ClN3O5/c1-23(6-4-9-33(42)38-21-26-8-3-2-7-25(26)18-29(38)22-40)35(44)30-19-27(36)13-16-31(30)39(34(35)43)20-24-11-14-28(15-12-24)37-17-5-10-32(37)41/h2-4,6-8,11-16,19,23,29,40,44H,5,9-10,17-18,20-22H2,1H3/b6-4+/t23-,29-,35+/m0/s1.

What are the key properties of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one?

(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 614.14 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23957982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).