N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide

C41H39N5O5 — CID 23846237

About N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide

N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23846237) has the molecular formula C41H39N5O5 and a molecular weight of 681.79 g/mol. Its IUPAC name is N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23846237
• Molecular Formula: C41H39N5O5
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.30
• IUPAC Name: N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-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)c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc21
• InChI: InChI=1S/C41H39N5O5/c1-26(9-6-7-18-47)41(51)34-22-31(45-39(49)21-29-24-43-36-15-5-3-13-33(29)36)16-17-37(34)46(40(41)50)25-27-10-8-11-30(19-27)44-38(48)20-28-23-42-35-14-4-2-12-32(28)35/h2-6,8-17,19,22-24,26,42-43,47,51H,7,18,20-21,25H2,1H3,(H,44,48)(H,45,49)/b9-6+/t26-,41+/m0/s1
• InChIKey: JCJKZQCLQUDXQO-HWCSGLBGSA-N
• XLogP: 6.32
• TPSA: 150.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
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 N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide (CID 23846237) is N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-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)c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc21.

What is the InChIKey of N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is JCJKZQCLQUDXQO-HWCSGLBGSA-N. The full InChI is InChI=1S/C41H39N5O5/c1-26(9-6-7-18-47)41(51)34-22-31(45-39(49)21-29-24-43-36-15-5-3-13-33(29)36)16-17-37(34)46(40(41)50)25-27-10-8-11-30(19-27)44-38(48)20-28-23-42-35-14-4-2-12-32(28)35/h2-6,8-17,19,22-24,26,42-43,47,51H,7,18,20-21,25H2,1H3,(H,44,48)(H,45,49)/b9-6+/t26-,41+/m0/s1.

What are the key properties of N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide?

N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 681.79 g/mol, XLogP of 6.32, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-2-oxoindol-5-yl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23846237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).