[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate

C23H22N3O6P — CID 177228127

IUPAC[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc3c(c2)NC(=O)C3)cc1)COP(=O)(O)O
InChIInChI=1S/C23H22N3O6P/c1-15(27)23-24-10-11-26(23)20(14-32-33(29,30)31)9-4-16-2-5-17(6-3-16)18-7-8-19-13-22(28)25-21(19)12-18/h2-3,5-8,10-12,15,20,27H,13-14H2,1H3,(H,25,28)(H2,29,30,31)/t15-,20-/m0/s1
InChIKeySBMVSSKSNQUSLG-YWZLYKJASA-N
MW467.42 g/mol
LogP2.80
Rot. Bonds6

About [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate

[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate (PubChem CID 177228127) has the molecular formula C23H22N3O6P and a molecular weight of 467.42 g/mol. Its IUPAC name is [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate
PubChem CID177228127
Molecular FormulaC23H22N3O6P
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC Name[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc3c(c2)NC(=O)C3)cc1)COP(=O)(O)O
InChIInChI=1S/C23H22N3O6P/c1-15(27)23-24-10-11-26(23)20(14-32-33(29,30)31)9-4-16-2-5-17(6-3-16)18-7-8-19-13-22(28)25-21(19)12-18/h2-3,5-8,10-12,15,20,27H,13-14H2,1H3,(H,25,28)(H2,29,30,31)/t15-,20-/m0/s1
InChIKeySBMVSSKSNQUSLG-YWZLYKJASA-N
XLogP2.80
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate (CID 177228127) is [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc3c(c2)NC(=O)C3)cc1)COP(=O)(O)O.
What is the InChIKey of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate?
The InChIKey is SBMVSSKSNQUSLG-YWZLYKJASA-N. The full InChI is InChI=1S/C23H22N3O6P/c1-15(27)23-24-10-11-26(23)20(14-32-33(29,30)31)9-4-16-2-5-17(6-3-16)18-7-8-19-13-22(28)25-21(19)12-18/h2-3,5-8,10-12,15,20,27H,13-14H2,1H3,(H,25,28)(H2,29,30,31)/t15-,20-/m0/s1.
What are the key properties of [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate?
[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate has a molecular weight of 467.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]but-3-ynyl] dihydrogen phosphate is sourced from PubChem (CID 177228127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).