[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide

C₃₉H₄₃N₃O₆-2 — CID 162798861

About [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide

[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide (PubChem CID 162798861) has the molecular formula C₃₉H₄₃N₃O₆-2 and a molecular weight of 649.79 g/mol. Its IUPAC name is [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide.

Molecular Properties

• Compound Name: [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
• PubChem CID: 162798861
• Molecular Formula: C₃₉H₄₃N₃O₆-2
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.32
• IUPAC Name: [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
• SMILES: O=C(CCc1ccc(O)c(OC2CCCC2)c1)CC(=O)[C@@H]1C(C[N-]c2ccc[nH]2)=Cc2[n-]ccc2[C@H]1C[C@H](O)CCc1cccc(O)c1
• InChI: InChI=1S/C39H43N3O6/c43-28-6-3-5-25(19-28)10-13-29(44)22-33-32-16-18-40-34(32)21-27(24-42-38-9-4-17-41-38)39(33)36(47)23-30(45)14-11-26-12-15-35(46)37(20-26)48-31-7-1-2-8-31/h3-6,9,12,15-21,29,31,33,39,41,43-44,46H,1-2,7-8,10-11,13-14,22-24H2/q-2/t29-,33-,39-/m1/s1
• InChIKey: FSRJSWUQYNHVOS-MEXZRVEGSA-N
• XLogP: 7.05
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?

The IUPAC name of [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide (CID 162798861) is [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide.

What is the SMILES notation for [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?

The canonical SMILES for [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide is O=C(CCc1ccc(O)c(OC2CCCC2)c1)CC(=O)[C@@H]1C(C[N-]c2ccc[nH]2)=Cc2[n-]ccc2[C@H]1C[C@H](O)CCc1cccc(O)c1.

What is the InChIKey of [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?

The InChIKey is FSRJSWUQYNHVOS-MEXZRVEGSA-N. The full InChI is InChI=1S/C39H43N3O6/c43-28-6-3-5-25(19-28)10-13-29(44)22-33-32-16-18-40-34(32)21-27(24-42-38-9-4-17-41-38)39(33)36(47)23-30(45)14-11-26-12-15-35(46)37(20-26)48-31-7-1-2-8-31/h3-6,9,12,15-21,29,31,33,39,41,43-44,46H,1-2,7-8,10-11,13-14,22-24H2/q-2/t29-,33-,39-/m1/s1.

What are the key properties of [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide?

[(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide has a molecular weight of 649.79 g/mol, XLogP of 7.05, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-5-[5-(3-cyclopentyloxy-4-hydroxyphenyl)-3-oxopentanoyl]-4-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162798861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162798861 — identifiers, structure, computed properties (public domain)

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