(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one

C31H30ClIN4O3 — CID 23902110

About (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one

(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one (PubChem CID 23902110) has the molecular formula C31H30ClIN4O3 and a molecular weight of 668.96 g/mol. Its IUPAC name is (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one.

Molecular Properties

• Compound Name: (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
• PubChem CID: 23902110
• Molecular Formula: C31H30ClIN4O3
• Molecular Weight: 668.96 g/mol
• Exact Mass: 668.11
• IUPAC Name: (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
• SMILES: C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccc(Cl)cc21
• InChI: InChI=1S/C31H30ClIN4O3/c1-21(8-5-6-15-36-19-28(34-35-36)26(20-38)23-10-3-2-4-11-23)31(40)27-17-24(32)13-14-29(27)37(30(31)39)18-22-9-7-12-25(33)16-22/h2-5,7-14,16-17,19,21,26,38,40H,6,15,18,20H2,1H3/b8-5+/t21-,26?,31+/m0/s1
• InChIKey: JZZJEUWDHXDEQC-SDGSDGEASA-N
• XLogP: 5.68
• TPSA: 91.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.96
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one?

The IUPAC name of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one (CID 23902110) is (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one.

What is the SMILES notation for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one?

The canonical SMILES for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one is C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccc(Cl)cc21.

What is the InChIKey of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one?

The InChIKey is JZZJEUWDHXDEQC-SDGSDGEASA-N. The full InChI is InChI=1S/C31H30ClIN4O3/c1-21(8-5-6-15-36-19-28(34-35-36)26(20-38)23-10-3-2-4-11-23)31(40)27-17-24(32)13-14-29(27)37(30(31)39)18-22-9-7-12-25(33)16-22/h2-5,7-14,16-17,19,21,26,38,40H,6,15,18,20H2,1H3/b8-5+/t21-,26?,31+/m0/s1.

What are the key properties of (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one?

(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one has a molecular weight of 668.96 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one is sourced from PubChem (CID 23902110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).