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]-N-phenylformamide

C34H37N3O6 — CID 23788892

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]-N-phenylformamide

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]-N-phenylformamide (PubChem CID 23788892) has the molecular formula C34H37N3O6 and a molecular weight of 583.69 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]-N-phenylformamide.

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]-N-phenylformamide
• PubChem CID: 23788892
• Molecular Formula: C34H37N3O6
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.27
• 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]-N-phenylformamide
• SMILES: COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2Cc1ccc(N(C=O)c2ccccc2)cc1
• InChI: InChI=1S/C34H37N3O6/c1-24(8-6-12-32(40)35-19-7-11-28(35)22-38)34(42)30-20-29(43-2)17-18-31(30)36(33(34)41)21-25-13-15-27(16-14-25)37(23-39)26-9-4-3-5-10-26/h3-6,8-10,13-18,20,23-24,28,38,42H,7,11-12,19,21-22H2,1-2H3/b8-6+/t24-,28-,34+/m0/s1
• InChIKey: NJTHNLMQIPQAII-GIWXWSRFSA-N
• XLogP: 4.29
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]-N-phenylformamide?

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]-N-phenylformamide (CID 23788892) 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]-N-phenylformamide.

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]-N-phenylformamide?

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]-N-phenylformamide is COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2Cc1ccc(N(C=O)c2ccccc2)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]-N-phenylformamide?

The InChIKey is NJTHNLMQIPQAII-GIWXWSRFSA-N. The full InChI is InChI=1S/C34H37N3O6/c1-24(8-6-12-32(40)35-19-7-11-28(35)22-38)34(42)30-20-29(43-2)17-18-31(30)36(33(34)41)21-25-13-15-27(16-14-25)37(23-39)26-9-4-3-5-10-26/h3-6,8-10,13-18,20,23-24,28,38,42H,7,11-12,19,21-22H2,1-2H3/b8-6+/t24-,28-,34+/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]-N-phenylformamide?

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]-N-phenylformamide has a molecular weight of 583.69 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 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]-N-phenylformamide is sourced from PubChem (CID 23788892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).