5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid

C15H17BrClN2O5P — CID 174435153

IUPAC5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid
SMILESCc1ccc(N)cc1.O=P(O)(O)O.Oc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C8H5BrClNO.C7H9N.H3O4P/c9-4-1-2-5-7(8(4)10)6(12)3-11-5;1-6-2-4-7(8)5-3-6;1-5(2,3)4/h1-3,11-12H;2-5H,8H2,1H3;(H3,1,2,3,4)
InChIKeyMHUCGDPJNOUEHD-UHFFFAOYSA-N
MW451.64 g/mol
LogP3.94
Rot. Bonds

About 5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid

5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid (PubChem CID 174435153) has the molecular formula C15H17BrClN2O5P and a molecular weight of 451.64 g/mol. Its IUPAC name is 5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid.

Molecular Properties

Compound Name5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid
PubChem CID174435153
Molecular FormulaC15H17BrClN2O5P
Molecular Weight451.64 g/mol
Exact Mass449.97
IUPAC Name5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid
SMILESCc1ccc(N)cc1.O=P(O)(O)O.Oc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C8H5BrClNO.C7H9N.H3O4P/c9-4-1-2-5-7(8(4)10)6(12)3-11-5;1-6-2-4-7(8)5-3-6;1-5(2,3)4/h1-3,11-12H;2-5H,8H2,1H3;(H3,1,2,3,4)
InChIKeyMHUCGDPJNOUEHD-UHFFFAOYSA-N
XLogP3.94
TPSA139.80 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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

5-bromo-4-chloro-1H-indol-3-ol;phosphorous acid
CID 69379788
(5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide
CID 175471413
(5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium
CID 24801987
(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
potassium;5-bromo-4-chloro-1,3-dihydroindol-3-ide;phosphoric acid
CID 175419743
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
5-amino-N-(2-bromo-4-methylphenyl)-1H-indole-3-carboxamide
CID 63116424
4-methylaniline trifluoride
CID 22627679
4-methylaniline;trihydrofluoride
CID 70169513

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid?
The IUPAC name of 5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid (CID 174435153) is 5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid.
What is the SMILES notation for 5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid?
The canonical SMILES for 5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid is Cc1ccc(N)cc1.O=P(O)(O)O.Oc1c[nH]c2ccc(Br)c(Cl)c12.
What is the InChIKey of 5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid?
The InChIKey is MHUCGDPJNOUEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO.C7H9N.H3O4P/c9-4-1-2-5-7(8(4)10)6(12)3-11-5;1-6-2-4-7(8)5-3-6;1-5(2,3)4/h1-3,11-12H;2-5H,8H2,1H3;(H3,1,2,3,4).
What are the key properties of 5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid?
5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid has a molecular weight of 451.64 g/mol, XLogP of 3.94, 0 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid is sourced from PubChem (CID 174435153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).