(5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium

C15H15BrClN2O4P — CID 24801987

IUPAC(5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium
SMILESCc1ccc([NH3+])cc1.O=P([O-])(O)Oc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C8H6BrClNO4P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3
InChIKeyQEIFSLUFHRCVQL-UHFFFAOYSA-N
MW433.63 g/mol
LogP3.29
Rot. Bonds2

About (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium

(5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium (PubChem CID 24801987) has the molecular formula C15H15BrClN2O4P and a molecular weight of 433.63 g/mol. Its IUPAC name is (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium.

Molecular Properties

Compound Name(5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium
PubChem CID24801987
Molecular FormulaC15H15BrClN2O4P
Molecular Weight433.63 g/mol
Exact Mass431.96
IUPAC Name(5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium
SMILESCc1ccc([NH3+])cc1.O=P([O-])(O)Oc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C8H6BrClNO4P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3
InChIKeyQEIFSLUFHRCVQL-UHFFFAOYSA-N
XLogP3.29
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide
CID 175471413
5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid
CID 174435153
azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 90471036
(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate
CID 174758469
(4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate
CID 11453249
5-bromo-4-chloro-3-methyl-1H-indole
CID 58220952
[(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
CID 67541642
(2S,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-methyloxane-3,4,5-triol
CID 24801958
5-bromo-4-chloro-1H-indol-3-ol;phosphorous acid
CID 69379788
(2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol
CID 26470689
(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 67960786
6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 4156542

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium?
The IUPAC name of (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium (CID 24801987) is (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium.
What is the SMILES notation for (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium?
The canonical SMILES for (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium is Cc1ccc([NH3+])cc1.O=P([O-])(O)Oc1c[nH]c2ccc(Br)c(Cl)c12.
What is the InChIKey of (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium?
The InChIKey is QEIFSLUFHRCVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClNO4P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3.
What are the key properties of (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium?
(5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium has a molecular weight of 433.63 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium is sourced from PubChem (CID 24801987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).