N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

C31H31N3O4 — CID 23957914

About N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23957914) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23957914
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• SMILES: C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)Cc3c[nH]c4ccccc34)c2)c2ccccc21
• InChI: InChI=1S/C31H31N3O4/c1-21(9-6-7-16-35)31(38)26-13-3-5-15-28(26)34(30(31)37)20-22-10-8-11-24(17-22)33-29(36)18-23-19-32-27-14-4-2-12-25(23)27/h2-6,8-15,17,19,21,32,35,38H,7,16,18,20H2,1H3,(H,33,36)/b9-6+/t21-,31+/m0/s1
• InChIKey: HDTHOTVZSKNRCU-LZIXRHSOSA-N
• XLogP: 4.66
• TPSA: 105.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23957914) is N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)Cc3c[nH]c4ccccc34)c2)c2ccccc21.

What is the InChIKey of N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is HDTHOTVZSKNRCU-LZIXRHSOSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-21(9-6-7-16-35)31(38)26-13-3-5-15-28(26)34(30(31)37)20-22-10-8-11-24(17-22)33-29(36)18-23-19-32-27-14-4-2-12-25(23)27/h2-6,8-15,17,19,21,32,35,38H,7,16,18,20H2,1H3,(H,33,36)/b9-6+/t21-,31+/m0/s1.

What are the key properties of N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 509.61 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23957914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).