N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

C37H40N4O6 — CID 23985861

About N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23985861) has the molecular formula C37H40N4O6 and a molecular weight of 636.75 g/mol. Its IUPAC name is N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23985861
• Molecular Formula: C37H40N4O6
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.29
• IUPAC Name: N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• SMILES: COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C37H40N4O6/c1-24(7-5-11-35(44)40-18-6-8-28(40)23-42)37(46)31-20-29(47-2)16-17-33(31)41(36(37)45)22-25-12-14-27(15-13-25)39-34(43)19-26-21-38-32-10-4-3-9-30(26)32/h3-5,7,9-10,12-17,20-21,24,28,38,42,46H,6,8,11,18-19,22-23H2,1-2H3,(H,39,43)/b7-5+/t24-,28-,37+/m0/s1
• InChIKey: BCDYCPHIDMVJFO-RSDAJOAXSA-N
• XLogP: 4.66
• TPSA: 135.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23985861) is N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1.

What is the InChIKey of N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is BCDYCPHIDMVJFO-RSDAJOAXSA-N. The full InChI is InChI=1S/C37H40N4O6/c1-24(7-5-11-35(44)40-18-6-8-28(40)23-42)37(46)31-20-29(47-2)16-17-33(31)41(36(37)45)22-25-12-14-27(15-13-25)39-34(43)19-26-21-38-32-10-4-3-9-30(26)32/h3-5,7,9-10,12-17,20-21,24,28,38,42,46H,6,8,11,18-19,22-23H2,1-2H3,(H,39,43)/b7-5+/t24-,28-,37+/m0/s1.

What are the key properties of N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 636.75 g/mol, XLogP of 4.66, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23985861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).