(4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate

C15H13BrClN2O4P — CID 11453249

IUPAC(4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate
SMILESNc1ccc(COP(=O)(O)Oc2c[nH]c3ccc(Br)c(Cl)c23)cc1
InChIInChI=1S/C15H13BrClN2O4P/c16-11-5-6-12-14(15(11)17)13(7-19-12)23-24(20,21)22-8-9-1-3-10(18)4-2-9/h1-7,19H,8,18H2,(H,20,21)
InChIKeyDXZYBEBVAWEGAG-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.86
Rot. Bonds5

About (4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate

(4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate (PubChem CID 11453249) has the molecular formula C15H13BrClN2O4P and a molecular weight of 431.61 g/mol. Its IUPAC name is (4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate.

Molecular Properties

Compound Name(4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate
PubChem CID11453249
Molecular FormulaC15H13BrClN2O4P
Molecular Weight431.61 g/mol
Exact Mass429.95
IUPAC Name(4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate
SMILESNc1ccc(COP(=O)(O)Oc2c[nH]c3ccc(Br)c(Cl)c23)cc1
InChIInChI=1S/C15H13BrClN2O4P/c16-11-5-6-12-14(15(11)17)13(7-19-12)23-24(20,21)22-8-9-1-3-10(18)4-2-9/h1-7,19H,8,18H2,(H,20,21)
InChIKeyDXZYBEBVAWEGAG-UHFFFAOYSA-N
XLogP4.86
TPSA97.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11362467
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) dihydrogen phosphate;4-methylbenzamide
CID 175471413
5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid
CID 174435153
(5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium
CID 24801987
2-[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 147653836
[(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
CID 67541642
5-bromo-4-chloro-1H-indol-3-ol;phosphorous acid
CID 69379788
(2R,3R,4R,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51403940
5-bromo-4-chloro-3-(2H-tetrazol-5-yl)-1H-indole
CID 175557064
(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 (4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate?
The IUPAC name of (4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate (CID 11453249) is (4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate.
What is the SMILES notation for (4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate?
The canonical SMILES for (4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate is Nc1ccc(COP(=O)(O)Oc2c[nH]c3ccc(Br)c(Cl)c23)cc1.
What is the InChIKey of (4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate?
The InChIKey is DXZYBEBVAWEGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN2O4P/c16-11-5-6-12-14(15(11)17)13(7-19-12)23-24(20,21)22-8-9-1-3-10(18)4-2-9/h1-7,19H,8,18H2,(H,20,21).
What are the key properties of (4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate?
(4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate has a molecular weight of 431.61 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate is sourced from PubChem (CID 11453249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).