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

C25H27N5O5 — CID 23817602

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-nitroindol-2-one (PubChem CID 23817602) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-nitroindol-2-one.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-nitroindol-2-one
• PubChem CID: 23817602
• Molecular Formula: C25H27N5O5
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.20
• IUPAC Name: (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-nitroindol-2-one
• SMILES: C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(C)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C25H27N5O5/c1-17(25(33)21-14-19(30(34)35)11-12-23(21)28(2)24(25)32)8-6-7-13-29-15-22(26-27-29)20(16-31)18-9-4-3-5-10-18/h3-6,8-12,14-15,17,20,31,33H,7,13,16H2,1-2H3/b8-6+/t17-,20?,25+/m1/s1
• InChIKey: GHNUVFSPHGAPST-LBMVZWSZSA-N
• XLogP: 2.76
• TPSA: 134.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-nitroindol-2-one?

The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-nitroindol-2-one (CID 23817602) is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-nitroindol-2-one.

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

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

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

The InChIKey is GHNUVFSPHGAPST-LBMVZWSZSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-17(25(33)21-14-19(30(34)35)11-12-23(21)28(2)24(25)32)8-6-7-13-29-15-22(26-27-29)20(16-31)18-9-4-3-5-10-18/h3-6,8-12,14-15,17,20,31,33H,7,13,16H2,1-2H3/b8-6+/t17-,20?,25+/m1/s1.

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-nitroindol-2-one has a molecular weight of 477.52 g/mol, XLogP of 2.76, 9 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-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-nitroindol-2-one is sourced from PubChem (CID 23817602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).