2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one

C34H33ClN4O5 — CID 23817872

About 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one

2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one (PubChem CID 23817872) has the molecular formula C34H33ClN4O5 and a molecular weight of 613.11 g/mol. Its IUPAC name is 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one
• PubChem CID: 23817872
• Molecular Formula: C34H33ClN4O5
• Molecular Weight: 613.11 g/mol
• Exact Mass: 612.21
• IUPAC Name: 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one
• SMILES: C[C@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(-n3ncc4ccccc4c3=O)cc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C34H33ClN4O5/c1-22(6-4-10-31(41)37-17-5-8-27(37)21-40)34(44)29-18-25(35)13-16-30(29)38(33(34)43)20-23-11-14-26(15-12-23)39-32(42)28-9-3-2-7-24(28)19-36-39/h2-4,6-7,9,11-16,18-19,22,27,40,44H,5,8,10,17,20-21H2,1H3/b6-4+/t22-,27+,34+/m1/s1
• InChIKey: CDGAZPIKPRPMJU-GQVBPNKISA-N
• XLogP: 4.34
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.11
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one?

The IUPAC name of 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one (CID 23817872) is 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one.

What is the SMILES notation for 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one?

The canonical SMILES for 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one is C[C@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(-n3ncc4ccccc4c3=O)cc2)c2ccc(Cl)cc21.

What is the InChIKey of 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one?

The InChIKey is CDGAZPIKPRPMJU-GQVBPNKISA-N. The full InChI is InChI=1S/C34H33ClN4O5/c1-22(6-4-10-31(41)37-17-5-8-27(37)21-40)34(44)29-18-25(35)13-16-30(29)38(33(34)43)20-23-11-14-26(15-12-23)39-32(42)28-9-3-2-7-24(28)19-36-39/h2-4,6-7,9,11-16,18-19,22,27,40,44H,5,8,10,17,20-21H2,1H3/b6-4+/t22-,27+,34+/m1/s1.

What are the key properties of 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one?

2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one has a molecular weight of 613.11 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 23817872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).