bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium

C38H36F2N4O9PS2+ — CID 175203576

IUPACbis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium
SMILESCC[C@H](OC(=O)CCCO[P+](=O)OCCCC(=O)O[C@@H](CC)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C38H35F2N4O9PS2/c1-3-31(29-19-55-37(43-29)35(47)25-17-41-27-15-21(39)9-11-23(25)27)52-33(45)7-5-13-50-54(49)51-14-6-8-34(46)53-32(4-2)30-20-56-38(44-30)36(48)26-18-42-28-16-22(40)10-12-24(26)28/h9-12,15-20,31-32H,3-8,13-14H2,1-2H3,(H-,41,42,47,48)/p+1/t31-,32-/m0/s1
InChIKeyUPOSUDXOFUSLSD-ACHIHNKUSA-O
MW825.83 g/mol
LogP9.24
Rot. Bonds20

About bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium

bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium (PubChem CID 175203576) has the molecular formula C38H36F2N4O9PS2+ and a molecular weight of 825.83 g/mol. Its IUPAC name is bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium
PubChem CID175203576
Molecular FormulaC38H36F2N4O9PS2+
Molecular Weight825.83 g/mol
Exact Mass825.16
IUPAC Namebis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium
SMILESCC[C@H](OC(=O)CCCO[P+](=O)OCCCC(=O)O[C@@H](CC)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C38H35F2N4O9PS2/c1-3-31(29-19-55-37(43-29)35(47)25-17-41-27-15-21(39)9-11-23(25)27)52-33(45)7-5-13-50-54(49)51-14-6-8-34(46)53-32(4-2)30-20-56-38(44-30)36(48)26-18-42-28-16-22(40)10-12-24(26)28/h9-12,15-20,31-32H,3-8,13-14H2,1-2H3,(H-,41,42,47,48)/p+1/t31-,32-/m0/s1
InChIKeyUPOSUDXOFUSLSD-ACHIHNKUSA-O
XLogP9.24
TPSA179.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.83
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium?
The IUPAC name of bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium (CID 175203576) is bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium.
What is the SMILES notation for bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium?
The canonical SMILES for bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium is CC[C@H](OC(=O)CCCO[P+](=O)OCCCC(=O)O[C@@H](CC)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1.
What is the InChIKey of bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium?
The InChIKey is UPOSUDXOFUSLSD-ACHIHNKUSA-O. The full InChI is InChI=1S/C38H35F2N4O9PS2/c1-3-31(29-19-55-37(43-29)35(47)25-17-41-27-15-21(39)9-11-23(25)27)52-33(45)7-5-13-50-54(49)51-14-6-8-34(46)53-32(4-2)30-20-56-38(44-30)36(48)26-18-42-28-16-22(40)10-12-24(26)28/h9-12,15-20,31-32H,3-8,13-14H2,1-2H3,(H-,41,42,47,48)/p+1/t31-,32-/m0/s1.
What are the key properties of bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium?
bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium has a molecular weight of 825.83 g/mol, XLogP of 9.24, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propoxy]-4-oxobutoxy]-oxophosphanium is sourced from PubChem (CID 175203576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).