methyl 5-[(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]pentanoate

C25H33ClN2O6 — CID 23985704

About methyl 5-[(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]pentanoate

methyl 5-[(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]pentanoate (PubChem CID 23985704) has the molecular formula C25H33ClN2O6 and a molecular weight of 493.00 g/mol. Its IUPAC name is methyl 5-[(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]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(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]pentanoate
• PubChem CID: 23985704
• Molecular Formula: C25H33ClN2O6
• Molecular Weight: 493.00 g/mol
• Exact Mass: 492.20
• IUPAC Name: methyl 5-[(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]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N2CCC[C@H]2CO)c2cc(Cl)ccc21
• InChI: InChI=1S/C25H33ClN2O6/c1-17(7-5-9-22(30)27-14-6-8-19(27)16-29)25(33)20-15-18(26)11-12-21(20)28(24(25)32)13-4-3-10-23(31)34-2/h5,7,11-12,15,17,19,29,33H,3-4,6,8-10,13-14,16H2,1-2H3/b7-5+/t17-,19+,25+/m1/s1
• InChIKey: WVYSGVQAKVXIIV-XVHBLJHRSA-N
• XLogP: 2.78
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.00
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(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]pentanoate?

The IUPAC name of methyl 5-[(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]pentanoate (CID 23985704) is methyl 5-[(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]pentanoate.

What is the SMILES notation for methyl 5-[(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]pentanoate?

The canonical SMILES for methyl 5-[(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]pentanoate is COC(=O)CCCCN1C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N2CCC[C@H]2CO)c2cc(Cl)ccc21.

What is the InChIKey of methyl 5-[(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]pentanoate?

The InChIKey is WVYSGVQAKVXIIV-XVHBLJHRSA-N. The full InChI is InChI=1S/C25H33ClN2O6/c1-17(7-5-9-22(30)27-14-6-8-19(27)16-29)25(33)20-15-18(26)11-12-21(20)28(24(25)32)13-4-3-10-23(31)34-2/h5,7,11-12,15,17,19,29,33H,3-4,6,8-10,13-14,16H2,1-2H3/b7-5+/t17-,19+,25+/m1/s1.

What are the key properties of methyl 5-[(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]pentanoate?

methyl 5-[(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]pentanoate has a molecular weight of 493.00 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(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]pentanoate is sourced from PubChem (CID 23985704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).