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

C37H37N3O6 — CID 23817540

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

N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide (PubChem CID 23817540) has the molecular formula C37H37N3O6 and a molecular weight of 619.72 g/mol. Its IUPAC name is N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide
• PubChem CID: 23817540
• Molecular Formula: C37H37N3O6
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.27
• IUPAC Name: N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3c(c2)[C@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)C(=O)N3c2ccccc2)cc1
• InChI: InChI=1S/C37H37N3O6/c1-26(10-9-15-34(42)39(22-23-41)25-27-11-5-3-6-12-27)37(45)32-24-29(38-35(43)28-16-19-31(46-2)20-17-28)18-21-33(32)40(36(37)44)30-13-7-4-8-14-30/h3-14,16-21,24,26,41,45H,15,22-23,25H2,1-2H3,(H,38,43)/b10-9+/t26-,37+/m0/s1
• InChIKey: FDORHMDLYGSCJV-XXJILUKQSA-N
• XLogP: 5.42
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	5.42
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-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide (CID 23817540) is N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide.

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

The canonical SMILES for N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)[C@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)C(=O)N3c2ccccc2)cc1.

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

The InChIKey is FDORHMDLYGSCJV-XXJILUKQSA-N. The full InChI is InChI=1S/C37H37N3O6/c1-26(10-9-15-34(42)39(22-23-41)25-27-11-5-3-6-12-27)37(45)32-24-29(38-35(43)28-16-19-31(46-2)20-17-28)18-21-33(32)40(36(37)44)30-13-7-4-8-14-30/h3-14,16-21,24,26,41,45H,15,22-23,25H2,1-2H3,(H,38,43)/b10-9+/t26-,37+/m0/s1.

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

N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide has a molecular weight of 619.72 g/mol, XLogP of 5.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23817540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).