(E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

C37H35ClN4O5 — CID 23957967

About (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

(E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (PubChem CID 23957967) has the molecular formula C37H35ClN4O5 and a molecular weight of 651.16 g/mol. Its IUPAC name is (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

Molecular Properties

• Compound Name: (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• PubChem CID: 23957967
• Molecular Formula: C37H35ClN4O5
• Molecular Weight: 651.16 g/mol
• Exact Mass: 650.23
• IUPAC Name: (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• SMILES: C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(-n3[nH]c4ccccc4c3=O)c2)c2ccc(Cl)cc21
• InChI: InChI=1S/C37H35ClN4O5/c1-25(9-7-16-34(44)40(19-20-43)23-26-10-3-2-4-11-26)37(47)31-22-28(38)17-18-33(31)41(36(37)46)24-27-12-8-13-29(21-27)42-35(45)30-14-5-6-15-32(30)39-42/h2-15,17-18,21-22,25,39,43,47H,16,19-20,23-24H2,1H3/b9-7+/t25-,37+/m0/s1
• InChIKey: SXZZJYWTDJCNFS-FFSIFMRASA-N
• XLogP: 5.31
• TPSA: 118.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.16
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The IUPAC name of (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (CID 23957967) is (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

What is the SMILES notation for (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The canonical SMILES for (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(-n3[nH]c4ccccc4c3=O)c2)c2ccc(Cl)cc21.

What is the InChIKey of (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The InChIKey is SXZZJYWTDJCNFS-FFSIFMRASA-N. The full InChI is InChI=1S/C37H35ClN4O5/c1-25(9-7-16-34(44)40(19-20-43)23-26-10-3-2-4-11-26)37(47)31-22-28(38)17-18-33(31)41(36(37)46)24-27-12-8-13-29(21-27)42-35(45)30-14-5-6-15-32(30)39-42/h2-15,17-18,21-22,25,39,43,47H,16,19-20,23-24H2,1H3/b9-7+/t25-,37+/m0/s1.

What are the key properties of (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

(E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide has a molecular weight of 651.16 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5S)-N-benzyl-5-[(3R)-5-chloro-3-hydroxy-2-oxo-1-[[3-(3-oxo-1H-indazol-2-yl)phenyl]methyl]indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is sourced from PubChem (CID 23957967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).