[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate

C26H23FN3O6P — CID 175407791

IUPAC[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate
SMILESO=C(Nc1ccc(C2CC2)cc1)Nc1cn(C(=O)c2ccccc2COP(=O)(O)O)c2ccc(F)cc12
InChIInChI=1S/C26H23FN3O6P/c27-19-9-12-24-22(13-19)23(29-26(32)28-20-10-7-17(8-11-20)16-5-6-16)14-30(24)25(31)21-4-2-1-3-18(21)15-36-37(33,34)35/h1-4,7-14,16H,5-6,15H2,(H2,28,29,32)(H2,33,34,35)
InChIKeyGJYJTFOXDJSKPD-UHFFFAOYSA-N
MW523.46 g/mol
LogP5.60
Rot. Bonds7

About [2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate

[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate (PubChem CID 175407791) has the molecular formula C26H23FN3O6P and a molecular weight of 523.46 g/mol. Its IUPAC name is [2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate
PubChem CID175407791
Molecular FormulaC26H23FN3O6P
Molecular Weight523.46 g/mol
Exact Mass523.13
IUPAC Name[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate
SMILESO=C(Nc1ccc(C2CC2)cc1)Nc1cn(C(=O)c2ccccc2COP(=O)(O)O)c2ccc(F)cc12
InChIInChI=1S/C26H23FN3O6P/c27-19-9-12-24-22(13-19)23(29-26(32)28-20-10-7-17(8-11-20)16-5-6-16)14-30(24)25(31)21-4-2-1-3-18(21)15-36-37(33,34)35/h1-4,7-14,16H,5-6,15H2,(H2,28,29,32)(H2,33,34,35)
InChIKeyGJYJTFOXDJSKPD-UHFFFAOYSA-N
XLogP5.60
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 55.60
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-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carbonyl]phenyl]methyl dihydrogen phosphate
CID 175408289
[2-[3-[(4-cyclopentylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl 2-aminoacetate
CID 175407682
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
2-[3-[(4-ethylphenyl)carbamoylamino]-5-fluoroindol-1-yl]benzoic acid
CID 175407691
benzyl 2-[[2-[5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]-2-oxoethyl]amino]acetate
CID 175407639
1-(4-cyclohexylphenyl)-3-(2-fluorophenyl)urea
CID 143736831
[[3-[(4-cyclopropylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino] propanoate
CID 174545756
(2-piperazin-1-ylacetyl)oxymethyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate;hydrochloride
CID 175407732
1-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(4-fluorophenyl)urea
CID 90562232
N-(4-acetamidophenyl)-1-acetyl-5-fluoroindole-3-carboxamide
CID 113212468
1-(4-fluorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 61497811

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate?
The IUPAC name of [2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate (CID 175407791) is [2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate?
The canonical SMILES for [2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate is O=C(Nc1ccc(C2CC2)cc1)Nc1cn(C(=O)c2ccccc2COP(=O)(O)O)c2ccc(F)cc12.
What is the InChIKey of [2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate?
The InChIKey is GJYJTFOXDJSKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN3O6P/c27-19-9-12-24-22(13-19)23(29-26(32)28-20-10-7-17(8-11-20)16-5-6-16)14-30(24)25(31)21-4-2-1-3-18(21)15-36-37(33,34)35/h1-4,7-14,16H,5-6,15H2,(H2,28,29,32)(H2,33,34,35).
What are the key properties of [2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate?
[2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate has a molecular weight of 523.46 g/mol, XLogP of 5.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(4-cyclopropylphenyl)carbamoylamino]-5-fluoroindole-1-carbonyl]phenyl]methyl dihydrogen phosphate is sourced from PubChem (CID 175407791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).