[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate

C24H18F4N3O6P — CID 175408289

IUPAC[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn(C(=O)c2ccccc2COP(=O)(O)O)c2ccc(F)cc12
InChIInChI=1S/C24H18F4N3O6P/c25-16-7-10-21-19(11-16)20(30-23(33)29-17-8-5-15(6-9-17)24(26,27)28)12-31(21)22(32)18-4-2-1-3-14(18)13-37-38(34,35)36/h1-12H,13H2,(H2,29,30,33)(H2,34,35,36)
InChIKeyDYLRLWOYXFZCEH-UHFFFAOYSA-N
MW551.39 g/mol
LogP5.74
Rot. Bonds6

About [2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate

[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate (PubChem CID 175408289) has the molecular formula C24H18F4N3O6P and a molecular weight of 551.39 g/mol. Its IUPAC name is [2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
PubChem CID175408289
Molecular FormulaC24H18F4N3O6P
Molecular Weight551.39 g/mol
Exact Mass551.09
IUPAC Name[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn(C(=O)c2ccccc2COP(=O)(O)O)c2ccc(F)cc12
InChIInChI=1S/C24H18F4N3O6P/c25-16-7-10-21-19(11-16)20(30-23(33)29-17-8-5-15(6-9-17)24(26,27)28)12-31(21)22(32)18-4-2-1-3-14(18)13-37-38(34,35)36/h1-12H,13H2,(H2,29,30,33)(H2,34,35,36)
InChIKeyDYLRLWOYXFZCEH-UHFFFAOYSA-N
XLogP5.74
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.39
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175407791
2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175888326
methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
CID 175407578
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
CID 175407639
[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate
CID 175407682
(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride
CID 175407732
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
2-[[2-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methylamino]acetic acid
CID 175407809
2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid
CID 175407691
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
[2-(dimethylamino)-2-methylpropyl] 5-[5-chloro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-5-oxopentanoate;hydrochloride
CID 175407634

Frequently Asked Questions

What is the IUPAC name of [2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate?
The IUPAC name of [2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate (CID 175408289) is [2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate?
The canonical SMILES for [2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cn(C(=O)c2ccccc2COP(=O)(O)O)c2ccc(F)cc12.
What is the InChIKey of [2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate?
The InChIKey is DYLRLWOYXFZCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N3O6P/c25-16-7-10-21-19(11-16)20(30-23(33)29-17-8-5-15(6-9-17)24(26,27)28)12-31(21)22(32)18-4-2-1-3-14(18)13-37-38(34,35)36/h1-12H,13H2,(H2,29,30,33)(H2,34,35,36).
What are the key properties of [2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate?
[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate has a molecular weight of 551.39 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate is sourced from PubChem (CID 175408289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).