[4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate

C22H20FN2O6PS — CID 156529335

IUPAC[4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate
SMILESCC[C@@H](O)c1csc(C(=O)c2cn(Cc3ccc(OP(=O)(O)O)cc3)c3cc(F)ccc23)n1
InChIInChI=1S/C22H20FN2O6PS/c1-2-20(26)18-12-33-22(24-18)21(27)17-11-25(19-9-14(23)5-8-16(17)19)10-13-3-6-15(7-4-13)31-32(28,29)30/h3-9,11-12,20,26H,2,10H2,1H3,(H2,28,29,30)/t20-/m1/s1
InChIKeyLFDMDDQAUKIKNW-HXUWFJFHSA-N
MW490.45 g/mol
LogP4.43
Rot. Bonds8

About [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate

[4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate (PubChem CID 156529335) has the molecular formula C22H20FN2O6PS and a molecular weight of 490.45 g/mol. Its IUPAC name is [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate
PubChem CID156529335
Molecular FormulaC22H20FN2O6PS
Molecular Weight490.45 g/mol
Exact Mass490.08
IUPAC Name[4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate
SMILESCC[C@@H](O)c1csc(C(=O)c2cn(Cc3ccc(OP(=O)(O)O)cc3)c3cc(F)ccc23)n1
InChIInChI=1S/C22H20FN2O6PS/c1-2-20(26)18-12-33-22(24-18)21(27)17-11-25(19-9-14(23)5-8-16(17)19)10-13-3-6-15(7-4-13)31-32(28,29)30/h3-9,11-12,20,26H,2,10H2,1H3,(H2,28,29,30)/t20-/m1/s1
InChIKeyLFDMDDQAUKIKNW-HXUWFJFHSA-N
XLogP4.43
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate
CID 162256803
[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate
CID 155231634
5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid
CID 155231632
[5-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]phosphonic acid
CID 156528839
(6-fluoro-1H-indol-3-yl)-[4-[(1S)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone;sulfane
CID 160579976
(5,7-difluoro-1H-indol-3-yl)-[4-[(1R)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone
CID 155231612
methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497286
(5,6-difluoro-1H-indol-3-yl)-[4-[(1S)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone
CID 155231624
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
(5-chloro-1H-indol-3-yl)-[4-[(1R)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone
CID 155231597
[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
CID 166829917
[3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829925

Frequently Asked Questions

What is the IUPAC name of [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate (CID 156529335) is [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate is CC[C@@H](O)c1csc(C(=O)c2cn(Cc3ccc(OP(=O)(O)O)cc3)c3cc(F)ccc23)n1.
What is the InChIKey of [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate?
The InChIKey is LFDMDDQAUKIKNW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20FN2O6PS/c1-2-20(26)18-12-33-22(24-18)21(27)17-11-25(19-9-14(23)5-8-16(17)19)10-13-3-6-15(7-4-13)31-32(28,29)30/h3-9,11-12,20,26H,2,10H2,1H3,(H2,28,29,30)/t20-/m1/s1.
What are the key properties of [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate?
[4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate has a molecular weight of 490.45 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 156529335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).