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

C25H26IN5O5 — CID 23902198

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one (PubChem CID 23902198) has the molecular formula C25H26IN5O5 and a molecular weight of 603.42 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one
• PubChem CID: 23902198
• Molecular Formula: C25H26IN5O5
• Molecular Weight: 603.42 g/mol
• Exact Mass: 603.10
• IUPAC Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2ccc(I)cc2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C25H26IN5O5/c1-17(4-2-3-12-29-16-20(11-13-32)27-28-29)25(34)22-14-21(31(35)36)9-10-23(22)30(24(25)33)15-18-5-7-19(26)8-6-18/h2,4-10,14,16-17,32,34H,3,11-13,15H2,1H3/b4-2+/t17-,25+/m1/s1
• InChIKey: KVEDVCGCJZPGGD-WGVBEERESA-N
• XLogP: 3.34
• TPSA: 134.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.42
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one (CID 23902198) is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one.

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

The canonical SMILES for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2ccc(I)cc2)c2ccc([N+](=O)[O-])cc21.

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

The InChIKey is KVEDVCGCJZPGGD-WGVBEERESA-N. The full InChI is InChI=1S/C25H26IN5O5/c1-17(4-2-3-12-29-16-20(11-13-32)27-28-29)25(34)22-14-21(31(35)36)9-10-23(22)30(24(25)33)15-18-5-7-19(26)8-6-18/h2,4-10,14,16-17,32,34H,3,11-13,15H2,1H3/b4-2+/t17-,25+/m1/s1.

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one has a molecular weight of 603.42 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one is sourced from PubChem (CID 23902198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).