(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide

C34H35N3O6 — CID 23846128

About (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide (PubChem CID 23846128) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide.

Molecular Properties

• Compound Name: (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide
• PubChem CID: 23846128
• Molecular Formula: C34H35N3O6
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.25
• IUPAC Name: (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide
• SMILES: C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2cc(N3C(=O)COc4ccccc43)ccc21
• InChI: InChI=1S/C34H35N3O6/c1-3-18-36-28-17-16-26(37-29-13-7-8-14-30(29)43-23-32(37)40)21-27(28)34(42,33(36)41)24(2)10-9-15-31(39)35(19-20-38)22-25-11-5-4-6-12-25/h3-14,16-17,21,24,38,42H,1,15,18-20,22-23H2,2H3/b10-9+/t24-,34+/m0/s1
• InChIKey: MGASEWBKDFAYFK-HUYQYOQXSA-N
• XLogP: 4.07
• 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	581.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
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 (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide?

The IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide (CID 23846128) is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide.

What is the SMILES notation for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide?

The canonical SMILES for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide is C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2cc(N3C(=O)COc4ccccc43)ccc21.

What is the InChIKey of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide?

The InChIKey is MGASEWBKDFAYFK-HUYQYOQXSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-3-18-36-28-17-16-26(37-29-13-7-8-14-30(29)43-23-32(37)40)21-27(28)34(42,33(36)41)24(2)10-9-15-31(39)35(19-20-38)22-25-11-5-4-6-12-25/h3-14,16-17,21,24,38,42H,1,15,18-20,22-23H2,2H3/b10-9+/t24-,34+/m0/s1.

What are the key properties of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide?

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide has a molecular weight of 581.67 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylindol-3-yl]hex-3-enamide is sourced from PubChem (CID 23846128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).