N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide

C38H38BrN3O6 — CID 23846347

About N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23846347) has the molecular formula C38H38BrN3O6 and a molecular weight of 712.64 g/mol. Its IUPAC name is N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23846347
• Molecular Formula: C38H38BrN3O6
• Molecular Weight: 712.64 g/mol
• Exact Mass: 711.19
• IUPAC Name: N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc4ccccc4)c4cc(Br)ccc43)c2)cc1
• InChI: InChI=1S/C38H38BrN3O6/c1-26(8-6-13-35(44)41(20-21-43)24-27-9-4-3-5-10-27)38(47)33-23-30(39)16-19-34(33)42(37(38)46)25-28-11-7-12-31(22-28)40-36(45)29-14-17-32(48-2)18-15-29/h3-12,14-19,22-23,26,43,47H,13,20-21,24-25H2,1-2H3,(H,40,45)/b8-6+/t26-,38+/m0/s1
• InChIKey: METIUCCZTJPZDE-RXHSDRCASA-N
• XLogP: 6.05
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
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-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The IUPAC name of N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23846347) is N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc4ccccc4)c4cc(Br)ccc43)c2)cc1.

What is the InChIKey of N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The InChIKey is METIUCCZTJPZDE-RXHSDRCASA-N. The full InChI is InChI=1S/C38H38BrN3O6/c1-26(8-6-13-35(44)41(20-21-43)24-27-9-4-3-5-10-27)38(47)33-23-30(39)16-19-34(33)42(37(38)46)25-28-11-7-12-31(22-28)40-36(45)29-14-17-32(48-2)18-15-29/h3-12,14-19,22-23,26,43,47H,13,20-21,24-25H2,1-2H3,(H,40,45)/b8-6+/t26-,38+/m0/s1.

What are the key properties of N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 712.64 g/mol, XLogP of 6.05, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23846347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).